2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride

C12H12ClF3O — CID 117048038

IUPAC2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12ClF3O/c1-6(2)12(3,11(13)17)7-4-5-8(14)10(16)9(7)15/h4-6H,1-3H3
InChIKeyIKMAYDZFKZSAHJ-UHFFFAOYSA-N
MW264.67 g/mol
LogP3.78
Rot. Bonds3

About 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride

2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride (PubChem CID 117048038) has the molecular formula C12H12ClF3O and a molecular weight of 264.67 g/mol. Its IUPAC name is 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride.

Molecular Properties

Compound Name2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride
PubChem CID117048038
Molecular FormulaC12H12ClF3O
Molecular Weight264.67 g/mol
Exact Mass264.05
IUPAC Name2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12ClF3O/c1-6(2)12(3,11(13)17)7-4-5-8(14)10(16)9(7)15/h4-6H,1-3H3
InChIKeyIKMAYDZFKZSAHJ-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 53.78
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

Phenylacetyl chloride
CID 7679
Benzenepropanoyl chloride
CID 64801
4-tert-Butylbenzoyl chloride
CID 74372
2,2-Diphenylacetyl chloride
CID 74637
trans-2-Phenyl-1-cyclopropanecarbonyl chloride
CID 13656
2-Phenylbutyryl chloride
CID 98173
3-(4-Fluorophenyl)-2-methylpropionylchloride
CID 24264941
Hydratropoyl chloride
CID 2760403
2-(4-Methylphenyl)acetyl chloride
CID 2760634
2-(2-Fluorophenyl)acetyl chloride
CID 14004011
alpha-Methylbenzenepropanoyl chloride
CID 11679924
4-Phenylbutanoyl Chloride
CID 11789865

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride?
The IUPAC name of 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride (CID 117048038) is 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride.
What is the SMILES notation for 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride?
The canonical SMILES for 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride is CC(C)C(C)(C(=O)Cl)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride?
The InChIKey is IKMAYDZFKZSAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O/c1-6(2)12(3,11(13)17)7-4-5-8(14)10(16)9(7)15/h4-6H,1-3H3.
What are the key properties of 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride?
2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride has a molecular weight of 264.67 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride is sourced from PubChem (CID 117048038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).