Chemical ID: 7160610

CCOC(=O)c1cnn2c1NC(CC2C(F)F)c3ccc(cc3)Cl
Chemical ID:
7160610
Name [?]:
ethyl 4-(4-chlorophenyl)-2-(difluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate
SMILES [?]:
CCOC(=O)c1cnn2c1NC(CC2C(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H16ClF2N3O2/c1-2-24-16(23)11-8-20-22-13(14(18)19)7-12(21-15(11)22)9-3-5-10(17)6-4-9/h3-6,8,12-14,21H,2,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,23,20,22,13,7,18,21,6,12,14,15,10,4,24,16,17,8,11,9,5,3/E:(3,4)(5,6)(18,19)/rA:24cCCOCOCCNNCNCCCCFFCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s12;s9s13;s14;s15;s15;s12;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16ClF2N3O2
All Atoms:40
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.01305
Area:537.983
Solvation:-5.43652
Coulombic:-44.645
Bond Count [?]
All:26
Single:20
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:355.767
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.54
LogP (Chemaxon):2.94

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