1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one

C12H14ClFO2 — CID 107883978

IUPAC1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-16-6-2-3-10(15)7-9-4-5-11(13)12(14)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCJAOEWDCFDFVDQ-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.02
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one

1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one (PubChem CID 107883978) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
PubChem CID107883978
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-16-6-2-3-10(15)7-9-4-5-11(13)12(14)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCJAOEWDCFDFVDQ-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.02
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-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697
1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822
1-(4-chloro-3-fluorophenyl)-4-phenoxybutan-2-one
CID 107883883
1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 107884141
1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one
CID 165486232
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613
1-(4-chloro-3-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 107890837
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(4-chloro-3-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 107890911

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one (CID 107883978) is 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one is COCCCC(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one?
The InChIKey is CJAOEWDCFDFVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-16-6-2-3-10(15)7-9-4-5-11(13)12(14)8-9/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one?
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one has a molecular weight of 244.69 g/mol, XLogP of 3.02, 6 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)-5-methoxypentan-2-one is sourced from PubChem (CID 107883978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).