2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride

C16H12ClF3O — CID 117048253

IUPAC2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride
SMILESCC(Cc1ccccc1)(C(=O)Cl)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H12ClF3O/c1-16(15(17)21,9-10-5-3-2-4-6-10)11-7-8-12(18)14(20)13(11)19/h2-8H,9H2,1H3
InChIKeyBFZSHTRGSKYNDC-UHFFFAOYSA-N
MW312.72 g/mol
LogP4.37
Rot. Bonds4

About 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride

2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride (PubChem CID 117048253) has the molecular formula C16H12ClF3O and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride.

Molecular Properties

Compound Name2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride
PubChem CID117048253
Molecular FormulaC16H12ClF3O
Molecular Weight312.72 g/mol
Exact Mass312.05
IUPAC Name2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride
SMILESCC(Cc1ccccc1)(C(=O)Cl)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H12ClF3O/c1-16(15(17)21,9-10-5-3-2-4-6-10)11-7-8-12(18)14(20)13(11)19/h2-8H,9H2,1H3
InChIKeyBFZSHTRGSKYNDC-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-2-methyl-3-phenylpropanoyl chloride
CID 117048262
2-(2,6-difluorophenyl)-2-methyl-3-phenylpropanoyl chloride
CID 117048265
2-(4-amino-2-fluorophenyl)-2-methyl-3-pyridin-4-ylpropanoyl chloride
CID 117049145
2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride
CID 117048038
2-methyl-2-naphthalen-2-yl-3-phenylpropanoyl chloride
CID 117048269
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576
2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
CID 146469643
4-hydroxy-2-methyl-1,2-diphenylpentan-3-one
CID 174770449
2,2-dimethylpropylbenzene;methanol
CID 157125736
2-(2,5-dichlorophenyl)-2-methyl-3-pyridin-4-ylpropanoyl chloride
CID 117049122
2-benzyl-3,3,3-trifluoro-2-(trifluoromethyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 71672820
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride?
The IUPAC name of 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride (CID 117048253) is 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride.
What is the SMILES notation for 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride?
The canonical SMILES for 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride is CC(Cc1ccccc1)(C(=O)Cl)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride?
The InChIKey is BFZSHTRGSKYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O/c1-16(15(17)21,9-10-5-3-2-4-6-10)11-7-8-12(18)14(20)13(11)19/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride?
2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride has a molecular weight of 312.72 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-2-(2,3,4-trifluorophenyl)propanoyl chloride is sourced from PubChem (CID 117048253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).