1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one

C13H16ClFO2 — CID 142641054

IUPAC1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one
SMILESCCC(CC(=O)CCl)(OC)c1ccc(F)cc1
InChIInChI=1S/C13H16ClFO2/c1-3-13(17-2,8-12(16)9-14)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyLREPFJNYGKAXLD-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.28
Rot. Bonds6

About 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one

1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one (PubChem CID 142641054) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one.

Molecular Properties

Compound Name1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one
PubChem CID142641054
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one
SMILESCCC(CC(=O)CCl)(OC)c1ccc(F)cc1
InChIInChI=1S/C13H16ClFO2/c1-3-13(17-2,8-12(16)9-14)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyLREPFJNYGKAXLD-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
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

2-(4-fluorophenyl)-2-methoxypentan-1-amine
CID 83835028
N-[(4-fluorophenyl)methyl]-N'-(2-methoxy-2-phenylbutyl)oxamide
CID 90599726
2-ethyl-1-(4-fluorophenyl)-2-methoxybutan-1-one
CID 116747607
2-chloro-4-fluoro-N-(2-methoxy-2-phenylbutyl)benzamide
CID 90599502
methyl 3-(4-fluorophenyl)-3-hydroxy-2-methylpentanoate
CID 62393286
methyl 3-amino-2-(4-fluorophenyl)-2-methylpropanoate
CID 86811738
methyl 2-anilino-2-(4-fluorophenyl)butanoate
CID 60992178
ethyl 3-(4-fluorophenyl)-3-(methylamino)butanoate
CID 65236908
[1-(4-fluorophenyl)-1-(methoxymethoxy)propyl] carbamate
CID 175407152
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid
CID 139635434
3-(4-fluorophenyl)-3-(methylamino)butanoic acid
CID 65236553

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one?
The IUPAC name of 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one (CID 142641054) is 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one.
What is the SMILES notation for 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one?
The canonical SMILES for 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one is CCC(CC(=O)CCl)(OC)c1ccc(F)cc1.
What is the InChIKey of 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one?
The InChIKey is LREPFJNYGKAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-3-13(17-2,8-12(16)9-14)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one?
1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one has a molecular weight of 258.72 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-fluorophenyl)-4-methoxyhexan-2-one is sourced from PubChem (CID 142641054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).