4-methyl-2-(trifluoromethyl)benzoyl chloride

C9H6ClF3O — CID 2775606

IUPAC4-methyl-2-(trifluoromethyl)benzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O/c1-5-2-3-6(8(10)14)7(4-5)9(11,12)13/h2-4H,1H3
InChIKeyTVKAVYJCEPBETE-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.39
Rot. Bonds1

About 4-methyl-2-(trifluoromethyl)benzoyl chloride

4-methyl-2-(trifluoromethyl)benzoyl chloride (PubChem CID 2775606) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)benzoyl chloride
PubChem CID2775606
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name4-methyl-2-(trifluoromethyl)benzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O/c1-5-2-3-6(8(10)14)7(4-5)9(11,12)13/h2-4H,1H3
InChIKeyTVKAVYJCEPBETE-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.59
LogP ≤ 53.39
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

4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
4-methyl-2-(trifluoromethyl)benzenecarboximidate
CID 154300962
tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
CID 134284184
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoyl chloride
CID 118845542
4-(2-fluorophenyl)-2-(trifluoromethyl)benzoyl chloride
CID 46313255
ethane;2-fluoro-5-methylbenzoyl chloride
CID 143991429
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
CID 171512788
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
5-[4-methyl-2-(trifluoromethyl)phenyl]hex-5-en-2-amine
CID 166775747
4-chloro-5-fluoro-2-(trifluoromethyl)benzoyl chloride
CID 171009076

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-methyl-2-(trifluoromethyl)benzoyl chloride (CID 2775606) is 4-methyl-2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)benzoyl chloride is Cc1ccc(C(=O)Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)benzoyl chloride?
The InChIKey is TVKAVYJCEPBETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c1-5-2-3-6(8(10)14)7(4-5)9(11,12)13/h2-4H,1H3.
What are the key properties of 4-methyl-2-(trifluoromethyl)benzoyl chloride?
4-methyl-2-(trifluoromethyl)benzoyl chloride has a molecular weight of 222.59 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 2775606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).