2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one

C11H11ClF2O2 — CID 134619518

IUPAC2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)C(C)Cl)c1C(F)F
InChIInChI=1S/C11H11ClF2O2/c1-6(12)10(15)7-4-3-5-8(16-2)9(7)11(13)14/h3-6,11H,1-2H3
InChIKeyJDWKNVPVQRMLPC-UHFFFAOYSA-N
MW248.66 g/mol
LogP3.44
Rot. Bonds4

About 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one

2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one (PubChem CID 134619518) has the molecular formula C11H11ClF2O2 and a molecular weight of 248.66 g/mol. Its IUPAC name is 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one
PubChem CID134619518
Molecular FormulaC11H11ClF2O2
Molecular Weight248.66 g/mol
Exact Mass248.04
IUPAC Name2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)C(C)Cl)c1C(F)F
InChIInChI=1S/C11H11ClF2O2/c1-6(12)10(15)7-4-3-5-8(16-2)9(7)11(13)14/h3-6,11H,1-2H3
InChIKeyJDWKNVPVQRMLPC-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethyl)-3-methoxyphenyl]ethanone
CID 84669251
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
CID 117398677
2-(1-carboxyethyl)-3-methoxybenzoic acid
CID 12962431
2-(1-chloroethyl)-1,3-dimethoxybenzene
CID 130480511
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171261396
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
2-chloro-1-[3-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619579
2-chloro-1-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619492
1-[3-bromo-2-(difluoromethoxy)phenyl]-2-chloropropan-1-one
CID 134625182
methyl 2-bromo-3-(2-chloropropanoyl)benzoate
CID 134648539
2-amino-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-ol
CID 84694392

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one (CID 134619518) is 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one is COc1cccc(C(=O)C(C)Cl)c1C(F)F.
What is the InChIKey of 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one?
The InChIKey is JDWKNVPVQRMLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O2/c1-6(12)10(15)7-4-3-5-8(16-2)9(7)11(13)14/h3-6,11H,1-2H3.
What are the key properties of 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one?
2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one has a molecular weight of 248.66 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 134619518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).