Chemical ID: 7152380

CCc1ccc(cc1)C2CC(n3c(c(cn3)C#N)N2)C(F)(F)F
Chemical ID:
7152380
Name [?]:
4-(4-ethylphenyl)-2-(trifluoromethyl)-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)F
InChi [?]:
InChI=1/C16H15F3N4/c1-2-10-3-5-11(6-4-10)13-7-14(16(17,18)19)23-15(22-13)12(8-20)9-21-23/h3-6,9,13-14,22H,2,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,4,8,5,7,10,17,15,3,6,14,9,11,13,20,21,22,23,18,16,19,12/E:(3,4)(5,6)(17,18,19)/rA:23cCCCCCCCCCCCNCCCNCNNCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;s12d15;s14;t17;s9s13;s11;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15F3N4
All Atoms:38
Heavy Atoms:23
Chiral Atoms:2
ZAP Information [?]
Total:8.93935
Area:493.853
Solvation:-3.40699
Coulombic:-38.1661
Bond Count [?]
All:25
Single:19
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:320.312
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.7
LogP (Chemaxon):3.28

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Descriptor Annotations

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