3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one

C12H14ClFO2 — CID 146008428

IUPAC3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1c(F)cccc1C(=O)C(C)(C)CCl
InChIInChI=1S/C12H14ClFO2/c1-12(2,7-13)11(15)8-5-4-6-9(14)10(8)16-3/h4-6H,7H2,1-3H3
InChIKeyKPPZZIQQLNMYRM-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.28
Rot. Bonds4

About 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one

3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one (PubChem CID 146008428) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
PubChem CID146008428
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1c(F)cccc1C(=O)C(C)(C)CCl
InChIInChI=1S/C12H14ClFO2/c1-12(2,7-13)11(15)8-5-4-6-9(14)10(8)16-3/h4-6H,7H2,1-3H3
InChIKeyKPPZZIQQLNMYRM-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.28
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

bis(3-fluoro-2-methoxyphenyl)methanone
CID 174934550
1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 69108587
1-(3-fluoro-2-methoxyphenyl)butan-1-one
CID 66969417
2-amino-1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 82399071
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
1-(2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724047
3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006279
3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134626100
3-fluoro-N-(4-fluorophenyl)-2-methoxybenzamide
CID 175986233
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-5-methyl-2-(trifluoromethyl)hex-4-enoic acid
CID 141205273
4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid
CID 71418000

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one (CID 146008428) is 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one is COc1c(F)cccc1C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is KPPZZIQQLNMYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-12(2,7-13)11(15)8-5-4-6-9(14)10(8)16-3/h4-6H,7H2,1-3H3.
What are the key properties of 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 244.69 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146008428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).