ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6516830

Chemical ID:

6516830

Name [?]:

N'-[(2-chloro-6-fluoro-phenyl)methyl]-N-phenyl-benzene-1,4-diamine

SMILES [?]:

c1ccc(cc1)Nc2ccc(cc2)NCc3c(cccc3Cl)F

InChi [?]:

InChI=1/C19H16ClFN2/c20-18-7-4-8-19(21)17(18)13-22-14-9-11-16(12-10-14)23-15-5-2-1-3-6-15/h1-12,22-23H,13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,19,3,5,20,18,10,12,9,13,15,11,4,8,16,21,17,22,23,14,7/E:(2,3)(5,6)(9,10)(11,12)/rA:23nCCCCCCNCCCCCCNCCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s21;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆ClFN₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.619
Area:	528.619
Solvation:	-2.59646
Coulombic:	-29.5563

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	326.795
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	5.37
LogP (Chemaxon):	5.31

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value