3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one

C12H13ClF2O2 — CID 146006147

IUPAC3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1cc(F)c(F)cc1C(=O)C(C)(C)CCl
InChIInChI=1S/C12H13ClF2O2/c1-12(2,6-13)11(16)7-4-8(14)9(15)5-10(7)17-3/h4-5H,6H2,1-3H3
InChIKeyFXTRESCQPYGHEK-UHFFFAOYSA-N
MW262.68 g/mol
LogP3.42
Rot. Bonds4

About 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one

3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one (PubChem CID 146006147) has the molecular formula C12H13ClF2O2 and a molecular weight of 262.68 g/mol. Its IUPAC name is 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
PubChem CID146006147
Molecular FormulaC12H13ClF2O2
Molecular Weight262.68 g/mol
Exact Mass262.06
IUPAC Name3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1cc(F)c(F)cc1C(=O)C(C)(C)CCl
InChIInChI=1S/C12H13ClF2O2/c1-12(2,6-13)11(16)7-4-8(14)9(15)5-10(7)17-3/h4-5H,6H2,1-3H3
InChIKeyFXTRESCQPYGHEK-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.68
LogP ≤ 53.42
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

3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006279
3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 146008428
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
CID 116916391
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 146008095
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
CID 103394263
1-[4,5-difluoro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 164895048
1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
CID 146006154
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one (CID 146006147) is 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one is COc1cc(F)c(F)cc1C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is FXTRESCQPYGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O2/c1-12(2,6-13)11(16)7-4-8(14)9(15)5-10(7)17-3/h4-5H,6H2,1-3H3.
What are the key properties of 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 262.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4,5-difluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146006147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).