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

C14H18ClFO2 — CID 103039516

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFO2/c1-4-14(5-2,18-3)13(17)9-10-6-7-12(16)11(15)8-10/h6-8H,4-5,9H2,1-3H3
InChIKeyRUUCRZDGMSBEOG-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.80
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one (PubChem CID 103039516) has the molecular formula C14H18ClFO2 and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
PubChem CID103039516
Molecular FormulaC14H18ClFO2
Molecular Weight272.75 g/mol
Exact Mass272.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFO2/c1-4-14(5-2,18-3)13(17)9-10-6-7-12(16)11(15)8-10/h6-8H,4-5,9H2,1-3H3
InChIKeyRUUCRZDGMSBEOG-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
CID 114854399
1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
CID 103042772
1-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one
CID 116747440
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 103039428
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 107884147
2-(3-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 103039525
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039378
2-(3-chloro-4-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 103805212
1-(3-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103805205

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one (CID 103039516) is 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one is CCC(CC)(OC)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
The InChIKey is RUUCRZDGMSBEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO2/c1-4-14(5-2,18-3)13(17)9-10-6-7-12(16)11(15)8-10/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one has a molecular weight of 272.75 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one is sourced from PubChem (CID 103039516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).