1-(3,4-difluorophenyl)-1-ethoxypentan-2-one

C13H16F2O2 — CID 83226108

IUPAC1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
SMILESCCCC(=O)C(OCC)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-3-5-12(16)13(17-4-2)9-6-7-10(14)11(15)8-9/h6-8,13H,3-5H2,1-2H3
InChIKeySJTSUCMIXOZMSJ-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.41
Rot. Bonds6

About 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one

1-(3,4-difluorophenyl)-1-ethoxypentan-2-one (PubChem CID 83226108) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
PubChem CID83226108
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
SMILESCCCC(=O)C(OCC)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-3-5-12(16)13(17-4-2)9-6-7-10(14)11(15)8-9/h6-8,13H,3-5H2,1-2H3
InChIKeySJTSUCMIXOZMSJ-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 ≤ 500242.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-1-propoxypentan-2-one
CID 83225657
1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
CID 83226776
1-(4-chlorophenyl)-1-propoxypentan-2-one
CID 83225276
1-(3,5-dimethoxyphenyl)-1-ethoxypentan-2-one
CID 83225136
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
1-(3-bromo-4-fluorophenyl)-1-ethoxypropan-2-one
CID 83225605
1-ethoxy-1-(3-fluoro-4-methylphenyl)propan-2-one
CID 83226180
1-(4-chlorophenyl)-1-methoxypentan-2-one
CID 83225390
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one (CID 83226108) is 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one is CCCC(=O)C(OCC)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one?
The InChIKey is SJTSUCMIXOZMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-5-12(16)13(17-4-2)9-6-7-10(14)11(15)8-9/h6-8,13H,3-5H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-1-ethoxypentan-2-one?
1-(3,4-difluorophenyl)-1-ethoxypentan-2-one has a molecular weight of 242.26 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-(3,4-difluorophenyl)-1-ethoxypentan-2-one is sourced from PubChem (CID 83226108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).