(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

C11H7ClF3NO3 — CID 886533

IUPAC(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3NO3/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19)/b4-3+
InChIKeyXBKBYAZSYJLJKK-ONEGZZNKSA-N
MW293.63 g/mol
LogP2.94
Rot. Bonds3

About (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 886533) has the molecular formula C11H7ClF3NO3 and a molecular weight of 293.63 g/mol. Its IUPAC name is (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID886533
Molecular FormulaC11H7ClF3NO3
Molecular Weight293.63 g/mol
Exact Mass293.01
IUPAC Name(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3NO3/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19)/b4-3+
InChIKeyXBKBYAZSYJLJKK-ONEGZZNKSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.63
LogP ≤ 52.94
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

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 5182616
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (CID 886533) is (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is XBKBYAZSYJLJKK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7ClF3NO3/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 293.63 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 886533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).