3-(fluoromethyl)-2-methylbenzoyl chloride

C9H8ClFO — CID 141403868

IUPAC3-(fluoromethyl)-2-methylbenzoyl chloride
SMILESCc1c(CF)cccc1C(=O)Cl
InChIInChI=1S/C9H8ClFO/c1-6-7(5-11)3-2-4-8(6)9(10)12/h2-4H,5H2,1H3
InChIKeyYHBORLUOXYIRPT-UHFFFAOYSA-N
MW186.61 g/mol
LogP2.84
Rot. Bonds2

About 3-(fluoromethyl)-2-methylbenzoyl chloride

3-(fluoromethyl)-2-methylbenzoyl chloride (PubChem CID 141403868) has the molecular formula C9H8ClFO and a molecular weight of 186.61 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-methylbenzoyl chloride.

Molecular Properties

Compound Name3-(fluoromethyl)-2-methylbenzoyl chloride
PubChem CID141403868
Molecular FormulaC9H8ClFO
Molecular Weight186.61 g/mol
Exact Mass186.02
IUPAC Name3-(fluoromethyl)-2-methylbenzoyl chloride
SMILESCc1c(CF)cccc1C(=O)Cl
InChIInChI=1S/C9H8ClFO/c1-6-7(5-11)3-2-4-8(6)9(10)12/h2-4H,5H2,1H3
InChIKeyYHBORLUOXYIRPT-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.61
LogP ≤ 52.84
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

1-[3-(fluoromethyl)-2-methylphenyl]ethanone
CID 118460978
2-(fluoromethyl)benzoyl chloride;dihydrochloride
CID 141117669
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
3-[(3-carbonochloridoyl-2-methylphenyl)diazenyl]-2-methylbenzoyl chloride
CID 134935810
1-(fluoromethyl)-2,3-dimethylbenzene
CID 15724442
N-[3-(fluoromethyl)-2-methylphenyl]prop-2-enamide
CID 122415346
1-[3-(fluoromethyl)-2-methoxyphenyl]ethanone
CID 84658415
3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240
2-(aminomethyl)benzoyl chloride
CID 82503183
2-(iodomethyl)benzoyl chloride
CID 89345303
bis(2-methyl-3-propylphenyl)methanone
CID 172692899
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-methylbenzoyl chloride?
The IUPAC name of 3-(fluoromethyl)-2-methylbenzoyl chloride (CID 141403868) is 3-(fluoromethyl)-2-methylbenzoyl chloride.
What is the SMILES notation for 3-(fluoromethyl)-2-methylbenzoyl chloride?
The canonical SMILES for 3-(fluoromethyl)-2-methylbenzoyl chloride is Cc1c(CF)cccc1C(=O)Cl.
What is the InChIKey of 3-(fluoromethyl)-2-methylbenzoyl chloride?
The InChIKey is YHBORLUOXYIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO/c1-6-7(5-11)3-2-4-8(6)9(10)12/h2-4H,5H2,1H3.
What are the key properties of 3-(fluoromethyl)-2-methylbenzoyl chloride?
3-(fluoromethyl)-2-methylbenzoyl chloride has a molecular weight of 186.61 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-methylbenzoyl chloride is sourced from PubChem (CID 141403868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).