3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one

C13H16ClFO2 — CID 55154689

IUPAC3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one
SMILESCCCCOCCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFO2/c1-2-3-7-17-8-6-13(16)11-5-4-10(15)9-12(11)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyJOWOSCQMKCUHHF-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.87
Rot. Bonds7

About 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one

3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one (PubChem CID 55154689) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one
PubChem CID55154689
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one
SMILESCCCCOCCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFO2/c1-2-3-7-17-8-6-13(16)11-5-4-10(15)9-12(11)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyJOWOSCQMKCUHHF-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.87
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

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CID 115002060
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
1-(2-chloro-4-fluorophenyl)propan-1-one
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CID 24727118
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CID 105396697
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446
1-(5-fluoro-2-methoxyphenyl)-3-propoxypropan-1-one
CID 105125146
3-butoxy-1-(2-methoxyphenyl)propan-1-one
CID 55096402
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one?
The IUPAC name of 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one (CID 55154689) is 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one is CCCCOCCC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one?
The InChIKey is JOWOSCQMKCUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-2-3-7-17-8-6-13(16)11-5-4-10(15)9-12(11)14/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one?
3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one has a molecular weight of 258.72 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one is sourced from PubChem (CID 55154689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).