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Chemical ID: 7160819

Chemical ID:

7160819

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C2CC(n3c(c(cn3)C#N)N2)C(F)F

InChi [?]:

InChI=1/C16H16F2N4/c1-2-10-3-5-11(6-4-10)13-7-14(15(17)18)22-16(21-13)12(8-19)9-20-22/h3-6,9,13-15,21H,2,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,4,8,5,7,10,17,15,3,6,14,9,11,20,13,21,22,18,16,19,12/E:(3,4)(5,6)(17,18)/rA:22cCCCCCCCCCCCNCCCNCNNCFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;s12d15;s14;t17;s9s13;s11;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆F₂N₄
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	7.97132
Area:	489.162
Solvation:	-4.25774
Coulombic:	-29.4124

Bond Count [?]

All:	24
Single:	18
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	302.322
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.18
LogP (Chemaxon):	2.56

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