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Chemical ID: 7160439

Chemical ID:

7160439

Name [?]:

2-(difluoromethyl)-4-phenyl-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carbonitrile

SMILES [?]:

c1ccc(cc1)C2CC(n3c(c(cn3)C#N)N2)C(F)F

InChi [?]:

InChI=1/C14H12F2N4/c15-13(16)12-6-11(9-4-2-1-3-5-9)19-14-10(7-17)8-18-20(12)14/h1-5,8,11-13,19H,6H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,8,15,13,4,12,7,9,18,11,19,20,16,14,17,10/E:(2,3)(4,5)(15,16)/rA:20cCCCCCCCCCNCCCNCNNCFF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;s10d13;s12;t15;s7s11;s9;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂F₂N₄
All Atoms:	32
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	6.76545
Area:	441.231
Solvation:	-4.26533
Coulombic:	-29.3081

Bond Count [?]

All:	22
Single:	16
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	274.269
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.28
LogP (Chemaxon):	1.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value