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Chemical ID: 7160408

Chemical ID:

7160408

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C2CC(n3c(c(cn3)C#N)N2)C(F)F

InChi [?]:

InChI=1/C15H14F2N4/c1-9-2-4-10(5-3-9)12-6-13(14(16)17)21-15(20-12)11(7-18)8-19-21/h2-5,8,12-14,20H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,9,16,14,2,5,13,8,10,19,12,20,21,17,15,18,11/E:(2,3)(4,5)(16,17)/rA:21cCCCCCCCCCCNCCCNCNNCFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s13;t16;s8s12;s10;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄F₂N₄
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	7.35381
Area:	465.071
Solvation:	-4.27296
Coulombic:	-29.0569

Bond Count [?]

All:	23
Single:	17
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	288.295
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.72
LogP (Chemaxon):	2.17

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