Chemical ID: 7212311

COC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3ccc(cc3)Cl
Chemical ID:
7212311
Name [?]:
methyl 4-(4-chlorophenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate
SMILES [?]:
COC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C15H13ClF3N3O2/c1-24-14(23)10-7-20-22-12(15(17,18)19)6-11(21-13(10)22)8-2-4-9(16)5-3-8/h2-5,7,11-12,21H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,23,20,22,12,6,18,21,5,11,13,9,3,14,24,15,16,17,7,10,8,4,2/E:(2,3)(4,5)(17,18,19)/rA:24cCOCOCCNNCNCCCCFFFCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;s10;s11;s8s12;s13;s14;s14;s14;s11;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13ClF3N3O2
All Atoms:37
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.86138
Area:515.002
Solvation:-4.01366
Coulombic:-54.0415
Bond Count [?]
All:26
Single:20
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:359.731
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.63
LogP (Chemaxon):3.32

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