4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid

C11H8F3NO3 — CID 131874294

IUPAC4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C=C\C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-6-15-8-3-1-7(2-4-8)10(17)18/h1-6,15H,(H,17,18)/b6-5-
InChIKeyZXTLVLBNCNYTKK-WAYWQWQTSA-N
MW259.18 g/mol
LogP2.44
Rot. Bonds4

About 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid

4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid (PubChem CID 131874294) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
PubChem CID131874294
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C=C\C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-6-15-8-3-1-7(2-4-8)10(17)18/h1-6,15H,(H,17,18)/b6-5-
InChIKeyZXTLVLBNCNYTKK-WAYWQWQTSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid
CID 889304
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
CID 2842949
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzonitrile
CID 102280038
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
4-[[(Z)-2-(prop-2-enylideneamino)ethenyl]amino]benzoic acid
CID 143301404
(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one
CID 101356177
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid (CID 131874294) is 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid is O=C(O)c1ccc(N/C=C\C(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid?
The InChIKey is ZXTLVLBNCNYTKK-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-6-15-8-3-1-7(2-4-8)10(17)18/h1-6,15H,(H,17,18)/b6-5-.
What are the key properties of 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid?
4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid has a molecular weight of 259.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid is sourced from PubChem (CID 131874294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).