2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride

C12H12ClF3O — CID 146469643

IUPAC2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
SMILESCC(Cc1ccccc1)(CC(F)(F)F)C(=O)Cl
InChIInChI=1S/C12H12ClF3O/c1-11(10(13)17,8-12(14,15)16)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyYBIBCTRFVAZYQG-UHFFFAOYSA-N
MW264.67 g/mol
LogP3.95
Rot. Bonds4

About 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride

2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride (PubChem CID 146469643) has the molecular formula C12H12ClF3O and a molecular weight of 264.67 g/mol. Its IUPAC name is 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride.

Molecular Properties

Compound Name2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
PubChem CID146469643
Molecular FormulaC12H12ClF3O
Molecular Weight264.67 g/mol
Exact Mass264.05
IUPAC Name2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
SMILESCC(Cc1ccccc1)(CC(F)(F)F)C(=O)Cl
InChIInChI=1S/C12H12ClF3O/c1-11(10(13)17,8-12(14,15)16)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyYBIBCTRFVAZYQG-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dimethyl-2-(2,2,2-trifluoroethyl)but-3-enyl]benzene
CID 166944677
(2R)-2-benzyl-2,4-dimethylpentanoyl chloride
CID 146469685
(4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene
CID 139678016
2-benzyl-2-methylbutanoate
CID 53446573
2,2-dimethylpropylbenzene;methanol
CID 157125736
ethane;2,2,2-trifluoroethylbenzene
CID 142152613
(2-fluoro-2-methylpropyl)benzene
CID 14343442
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-(2,6-difluorophenyl)-2-methyl-3-phenylpropanoyl chloride
CID 117048265
(4,4-difluoro-2,2-dimethylpentyl)benzene
CID 155030658
2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide
CID 149444066

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride?
The IUPAC name of 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride (CID 146469643) is 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride.
What is the SMILES notation for 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride?
The canonical SMILES for 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride is CC(Cc1ccccc1)(CC(F)(F)F)C(=O)Cl.
What is the InChIKey of 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride?
The InChIKey is YBIBCTRFVAZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O/c1-11(10(13)17,8-12(14,15)16)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride?
2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride has a molecular weight of 264.67 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride is sourced from PubChem (CID 146469643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).