3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one

C16H11ClF3NO — CID 886075

IUPAC3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one
SMILESO=C(C=CNc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H11ClF3NO/c17-14-7-6-12(10-13(14)16(18,19)20)21-9-8-15(22)11-4-2-1-3-5-11/h1-10,21H
InChIKeyBMFDNUTZKKSGHS-UHFFFAOYSA-N
MW325.72 g/mol
LogP5.17
Rot. Bonds4

About 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one

3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one (PubChem CID 886075) has the molecular formula C16H11ClF3NO and a molecular weight of 325.72 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one
PubChem CID886075
Molecular FormulaC16H11ClF3NO
Molecular Weight325.72 g/mol
Exact Mass325.05
IUPAC Name3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one
SMILESO=C(C=CNc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H11ClF3NO/c17-14-7-6-12(10-13(14)16(18,19)20)21-9-8-15(22)11-4-2-1-3-5-11/h1-10,21H
InChIKeyBMFDNUTZKKSGHS-UHFFFAOYSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.72
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-3-(trifluoromethyl)anilino] benzoate
CID 174783175
3-(4-chloro-3-nitroanilino)-1-phenylprop-2-en-1-one
CID 879389
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one
CID 139527893
N-[4-chloro-3-(trifluoromethyl)phenyl]hydroxylamine;hydrochloride
CID 23155082
(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 51037777
1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 4224087
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 4072285
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one (CID 886075) is 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one is O=C(C=CNc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one?
The InChIKey is BMFDNUTZKKSGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO/c17-14-7-6-12(10-13(14)16(18,19)20)21-9-8-15(22)11-4-2-1-3-5-11/h1-10,21H.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one?
3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one has a molecular weight of 325.72 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 886075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).