ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6534736

c1ccc(cc1)OCC(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O

Chemical ID:

6534736

Name [?]:

2-phenoxy-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-acetamide

SMILES [?]:

c1ccc(cc1)OCC(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O

InChi [?]:

InChI=1/C17H13F6NO3/c18-16(19,20)15(26,17(21,22)23)11-6-8-12(9-7-11)24-14(25)10-27-13-4-2-1-3-5-13/h1-9,26H,10H2,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,16,13,17,8,15,12,4,9,18,19,23,20,21,22,24,25,26,11,10,27,7/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19,20,21,22,23)/rA:27nCCCCCCOCCONCCCCCCCCFFFCFFFO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s19;s19;s18;s23;s23;s23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃F₆NO₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.51717
Area:	530.917
Solvation:	-5.75576
Coulombic:	-82.3279

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	393.28
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.5
LogP (Chemaxon):	4.1

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