4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one

C11H12ClFO2 — CID 146006790

IUPAC4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
SMILESCOc1cc(F)ccc1C(=O)CCCCl
InChIInChI=1S/C11H12ClFO2/c1-15-11-7-8(13)4-5-9(11)10(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyWQNNKJAMJVQIJW-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.04
Rot. Bonds5

About 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one

4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one (PubChem CID 146006790) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
PubChem CID146006790
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
SMILESCOc1cc(F)ccc1C(=O)CCCCl
InChIInChI=1S/C11H12ClFO2/c1-15-11-7-8(13)4-5-9(11)10(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyWQNNKJAMJVQIJW-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.04
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

5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
CID 82268262
4-chloro-1-(2,5-difluorophenyl)butan-1-one
CID 175501852
3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
1-(2,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 141003424
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
5-chloro-N-(4-fluoro-2-methoxyphenyl)pentanamide
CID 54967245
1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate
CID 91707985
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one (CID 146006790) is 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one is COc1cc(F)ccc1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one?
The InChIKey is WQNNKJAMJVQIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-15-11-7-8(13)4-5-9(11)10(14)3-2-6-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one?
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one has a molecular weight of 230.67 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one is sourced from PubChem (CID 146006790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).