[2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium

C24H36F3NO3P+ — CID 132541801

IUPAC[2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)C(=O)C(C(=O)C(F)(F)F)N(C)C(=O)c1ccccc1
InChIInChI=1S/C24H36F3NO3P/c1-5-8-16-32(17-9-6-2,18-10-7-3)23(31)20(21(29)24(25,26)27)28(4)22(30)19-14-12-11-13-15-19/h11-15,20H,5-10,16-18H2,1-4H3/q+1
InChIKeyJGGJLMKQSKBOOO-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.20
Rot. Bonds14

About [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium

[2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium (PubChem CID 132541801) has the molecular formula C24H36F3NO3P+ and a molecular weight of 474.52 g/mol. Its IUPAC name is [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium.

Molecular Properties

Compound Name[2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium
PubChem CID132541801
Molecular FormulaC24H36F3NO3P+
Molecular Weight474.52 g/mol
Exact Mass474.24
IUPAC Name[2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)C(=O)C(C(=O)C(F)(F)F)N(C)C(=O)c1ccccc1
InChIInChI=1S/C24H36F3NO3P/c1-5-8-16-32(17-9-6-2,18-10-7-3)23(31)20(21(29)24(25,26)27)28(4)22(30)19-14-12-11-13-15-19/h11-15,20H,5-10,16-18H2,1-4H3/q+1
InChIKeyJGGJLMKQSKBOOO-UHFFFAOYSA-N
XLogP6.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(1-chlorohexadecyl)-N-methylbenzamide
CID 174612781
N-[(2S)-1-(3-hydroxyazetidin-1-yl)hexan-2-yl]-N-methylbenzamide
CID 67772910
2-fluoro-1-phenylhexan-1-one
CID 165359070
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681
tributyl(1-phenylethenyl)phosphanium
CID 71320893
benzoic acid;decan-5-ol
CID 71345643
N-chloro-N-(2-ethylhexyl)benzamide
CID 150667226
N-[2-(dimethylamino)-1-phenylethyl]-N-methylbenzamide
CID 91054783
2,2-difluoro-3-hydroxy-1-phenyloctan-1-one
CID 86073360
tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium
CID 134942776

Frequently Asked Questions

What is the IUPAC name of [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium?
The IUPAC name of [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium (CID 132541801) is [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium.
What is the SMILES notation for [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium?
The canonical SMILES for [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium is CCCC[P+](CCCC)(CCCC)C(=O)C(C(=O)C(F)(F)F)N(C)C(=O)c1ccccc1.
What is the InChIKey of [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium?
The InChIKey is JGGJLMKQSKBOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO3P/c1-5-8-16-32(17-9-6-2,18-10-7-3)23(31)20(21(29)24(25,26)27)28(4)22(30)19-14-12-11-13-15-19/h11-15,20H,5-10,16-18H2,1-4H3/q+1.
What are the key properties of [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium?
[2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium has a molecular weight of 474.52 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzoyl(methyl)amino]-4,4,4-trifluoro-3-oxobutanoyl]-tributylphosphanium is sourced from PubChem (CID 132541801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).