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Chemical ID: 6666509
Chemical ID:
6666509
Name [?]:
benzyl [3-(trifluoromethyl)phenyl]aminoformate
SMILES [?]:
c1ccc(cc1)COC(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C15H12F3NO2/c16-15(17,18)12-7-4-8-13(9-12)19-14(20)21-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,3,5,15,13,17,7,4,16,12,9,18,19,20,21,11,10,8/E:(2,3)(5,6)(16,17,18)/rA:21nCCCCCCCOCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F3NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22997 |
Area: | 472.741 |
Solvation: | -2.58854 |
Coulombic: | -54.1277 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.257 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.08 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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