1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one

C17H14F3NO2 — CID 4143702

IUPAC1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
SMILESO=C(C=CNc1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)16(22)10-11-21-14-6-8-15(9-7-14)23-12-13-4-2-1-3-5-13/h1-11,21H,12H2
InChIKeyLZKHYLOWHSIJRQ-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.32
Rot. Bonds6

About 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one

1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one (PubChem CID 4143702) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
PubChem CID4143702
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
SMILESO=C(C=CNc1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)16(22)10-11-21-14-6-8-15(9-7-14)23-12-13-4-2-1-3-5-13/h1-11,21H,12H2
InChIKeyLZKHYLOWHSIJRQ-UHFFFAOYSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
CID 131874294
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
CID 51045579
(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
4-phenylmethoxybenzoic acid
CID 68896574
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one (CID 4143702) is 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one is O=C(C=CNc1ccc(OCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one?
The InChIKey is LZKHYLOWHSIJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c18-17(19,20)16(22)10-11-21-14-6-8-15(9-7-14)23-12-13-4-2-1-3-5-13/h1-11,21H,12H2.
What are the key properties of 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one?
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one has a molecular weight of 321.30 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one is sourced from PubChem (CID 4143702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).