4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one

C12H14ClFO2 — CID 82268262

IUPAC4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
SMILESCCOc1ccc(F)cc1C(=O)CCCCl
InChIInChI=1S/C12H14ClFO2/c1-2-16-12-6-5-9(14)8-10(12)11(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyNEEWIRLDBMBMEY-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.43
Rot. Bonds6

About 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one

4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one (PubChem CID 82268262) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
PubChem CID82268262
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
SMILESCCOc1ccc(F)cc1C(=O)CCCCl
InChIInChI=1S/C12H14ClFO2/c1-2-16-12-6-5-9(14)8-10(12)11(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyNEEWIRLDBMBMEY-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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

1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
4-chloro-1-(2,5-difluorophenyl)butan-1-one
CID 175501852
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
CID 105400923
1-(5-fluoro-2-propoxyphenyl)propan-1-one
CID 82268324
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
2-butoxy-5-fluorobenzoyl chloride
CID 91656743
5-(5-fluoro-2-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82268290
5-fluoro-2-pentoxybenzoyl chloride
CID 91655742

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one (CID 82268262) is 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one is CCOc1ccc(F)cc1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one?
The InChIKey is NEEWIRLDBMBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-2-16-12-6-5-9(14)8-10(12)11(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one?
4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one has a molecular weight of 244.69 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one is sourced from PubChem (CID 82268262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).