(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid

C13H12F3NO3 — CID 60941499

IUPAC(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-8(17-11(18)6-7-12(19)20)9-2-4-10(5-3-9)13(14,15)16/h2-8H,1H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyWSSLKAKRSTZXLC-VOTSOKGWSA-N
MW287.24 g/mol
LogP2.52
Rot. Bonds4

About (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid

(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid (PubChem CID 60941499) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
PubChem CID60941499
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NO3/c1-8(17-11(18)6-7-12(19)20)9-2-4-10(5-3-9)13(14,15)16/h2-8H,1H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyWSSLKAKRSTZXLC-VOTSOKGWSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[[(1S)-1-pyridin-4-ylethyl]amino]but-2-enoic acid
CID 81405174
(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 81359774
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
2,2,3,3-tetrafluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 103732673
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 61172423
4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid
CID 123154414
(E)-4-[1-(2,6-difluorophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 54867088
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid (CID 60941499) is (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid?
The InChIKey is WSSLKAKRSTZXLC-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-8(17-11(18)6-7-12(19)20)9-2-4-10(5-3-9)13(14,15)16/h2-8H,1H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid?
(E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]but-2-enoic acid is sourced from PubChem (CID 60941499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).