3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one

C11H10ClF3O — CID 175668332

IUPAC3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CCCl
InChIInChI=1S/C11H10ClF3O/c1-7-6-8(11(13,14)15)2-3-9(7)10(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyWRSCQCNCQSLXMK-UHFFFAOYSA-N
MW250.65 g/mol
LogP3.83
Rot. Bonds3

About 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one

3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 175668332) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID175668332
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CCCl
InChIInChI=1S/C11H10ClF3O/c1-7-6-8(11(13,14)15)2-3-9(7)10(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyWRSCQCNCQSLXMK-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 102756704
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 102756961
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752505
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134626215
2-(3-bromophenyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752332
2-[1-(aminomethyl)cyclobutyl]-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102756919
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-2-ylethanone
CID 102752303

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one (CID 175668332) is 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one is Cc1cc(C(F)(F)F)ccc1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is WRSCQCNCQSLXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c1-7-6-8(11(13,14)15)2-3-9(7)10(16)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 250.65 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 175668332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).