ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6669151

Chemical ID:

6669151

Name [?]:

N,N'-bis(4-fluorophenyl)decane-1,10-diamine

SMILES [?]:

c1cc(ccc1NCCCCCCCCCCNc2ccc(cc2)F)F

InChi [?]:

InChI=1/C22H30F2N2/c23-19-9-13-21(14-10-19)25-17-7-5-3-1-2-4-6-8-18-26-22-15-11-20(24)12-16-22/h9-16,25-26H,1-8,17-18H2

InChi Info:

AuxInfo=1/0/N:12,13,11,14,10,15,9,16,2,4,21,23,1,5,20,24,8,17,3,22,6,19,26,25,7,18/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:26nCCCCCCNCCCCCCCCCCNCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₀F₂N₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0734
Area:	655.697
Solvation:	-3.31903
Coulombic:	-33.9359

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	13
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	360.484
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	7.16
LogP (Chemaxon):	6.22

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