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Chemical ID: 7160610
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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