ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3993767

c1cc(cc(c1)NC(=O)CC(=O)Nc2cccc(c2)C(F)(F)F)C(F)(F)F

Chemical ID:

3993767

Name [?]:

N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

SMILES [?]:

c1cc(cc(c1)NC(=O)CC(=O)Nc2cccc(c2)C(F)(F)F)C(F)(F)F

InChi [?]:

InChI=1/C17H12F6N2O2/c18-16(19,20)10-3-1-5-12(7-10)24-14(26)9-15(27)25-13-6-2-4-11(8-13)17(21,22)23/h1-8H,9H2,(H,24,26)(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,16,2,17,6,15,4,19,10,3,18,5,14,8,11,24,20,25,26,27,21,22,23,7,13,9,12/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19,20,21,22,23)(24,25)(26,27)/gE:(1,2)/rA:27nCCCCCCNCOCCONCCCCCCCFFFCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂F₆N₂O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.44101
Area:	537.304
Solvation:	-5.9916
Coulombic:	-74.7068

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	390.28
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.12
LogP (Chemaxon):	4.54

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value