1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one

C13H16ClFO2 — CID 103039505

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFO2/c1-3-13(17-4-2)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,13H,3-4,8H2,1-2H3
InChIKeyLDXLPIKWIZQWJQ-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one

1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one (PubChem CID 103039505) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one
PubChem CID103039505
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFO2/c1-3-13(17-4-2)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,13H,3-4,8H2,1-2H3
InChIKeyLDXLPIKWIZQWJQ-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one (CID 103039505) is 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one is CCOC(CC)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one?
The InChIKey is LDXLPIKWIZQWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-3-13(17-4-2)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,13H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one?
1-(3-chloro-4-fluorophenyl)-3-ethoxypentan-2-one has a molecular weight of 258.72 g/mol, XLogP of 3.41, 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-ethoxypentan-2-one is sourced from PubChem (CID 103039505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).