Chemical ID: 4591048

c1ccc(c(c1)C(F)(F)F)NC(=O)C=CC(=O)O
Chemical ID:
4591048
Name [?]:
4-oxo-4-[2-(trifluoromethyl)phenyl]amino-but-2-enoic acid
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C11H8F3NO3/c12-11(13,14)7-3-1-2-4-8(7)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,5,4,12,16,7,8,9,10,11,13,17,18/E:(12,13,14)(17,18)/rA:18nCCCCCCCFFFNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H8F3NO3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:6.07696
Area:396.422
Solvation:-3.8336
Coulombic:-65.2433
Bond Count [?]
All:18
Single:12
Double:6
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:259.181
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.87
LogP (Chemaxon):2.47

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