Chemical ID: 6450244

CCOC(=O)CC(=O)Nc1cccc(c1)C(F)(F)F
Chemical ID:
6450244
Name [?]:
ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]amino-propanoate
SMILES [?]:
CCOC(=O)CC(=O)Nc1cccc(c1)C(F)(F)F
InChi [?]:
InChI=1/C12H12F3NO3/c1-2-19-11(18)7-10(17)16-9-5-3-4-8(6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,11,15,6,14,10,7,4,16,17,18,19,9,8,5,3/E:(13,14,15)/rA:19nCCOCOCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12F3NO3
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:6.48149
Area:441.088
Solvation:-4.54572
Coulombic:-54.4191
Bond Count [?]
All:19
Single:14
Double:5
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:275.224
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.15
LogP (Chemaxon):2.49

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue