1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one

C11H12ClFO2 — CID 107996822

IUPAC1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-15-6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyZCRMANCKMREBQT-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.09
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one

1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one (PubChem CID 107996822) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
PubChem CID107996822
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-15-6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyZCRMANCKMREBQT-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978
1-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)pentan-1-one
CID 70626550
1-(3,5-difluorophenyl)-4-methoxybutan-1-one
CID 62619901
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate
CID 68756949
1-(2-chloro-6-fluorophenyl)-4-methoxybutan-1-one
CID 115815531
4-chloro-N-(2-chloroethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 107994173

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one (CID 107996822) is 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one is COCCCC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one?
The InChIKey is ZCRMANCKMREBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-15-6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one?
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one has a molecular weight of 230.67 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 107996822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).