1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one

C11H11ClF2O2 — CID 112574712

IUPAC1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)C(F)(F)Cl
InChIInChI=1S/C11H11ClF2O2/c1-7-3-4-9(16-2)8(5-7)6-10(15)11(12,13)14/h3-5H,6H2,1-2H3
InChIKeyCTNHTSAXIHZOAG-UHFFFAOYSA-N
MW248.66 g/mol
LogP2.95
Rot. Bonds4

About 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one

1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one (PubChem CID 112574712) has the molecular formula C11H11ClF2O2 and a molecular weight of 248.66 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
PubChem CID112574712
Molecular FormulaC11H11ClF2O2
Molecular Weight248.66 g/mol
Exact Mass248.04
IUPAC Name1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
SMILESCOc1ccc(C)cc1CC(=O)C(F)(F)Cl
InChIInChI=1S/C11H11ClF2O2/c1-7-3-4-9(16-2)8(5-7)6-10(15)11(12,13)14/h3-5H,6H2,1-2H3
InChIKeyCTNHTSAXIHZOAG-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
CID 106867096
3-(dimethylamino)-3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-one
CID 79061216
3-(dimethylamino)-1-(2-methoxy-5-methylphenyl)-3-methylpentan-2-one
CID 79052304
1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056851
1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588701
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-one
CID 114965728
1-(2,6-difluorophenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 79522962

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one (CID 112574712) is 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one is COc1ccc(C)cc1CC(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one?
The InChIKey is CTNHTSAXIHZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O2/c1-7-3-4-9(16-2)8(5-7)6-10(15)11(12,13)14/h3-5H,6H2,1-2H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one?
1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one has a molecular weight of 248.66 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one is sourced from PubChem (CID 112574712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).