1-(3,4-difluorophenyl)-5-ethoxypentan-2-one

C13H16F2O2 — CID 105124613

IUPAC1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
SMILESCCOCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-2-17-7-3-4-11(16)8-10-5-6-12(14)13(15)9-10/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXHLNYHGIMDEMEP-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.89
Rot. Bonds7

About 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one

1-(3,4-difluorophenyl)-5-ethoxypentan-2-one (PubChem CID 105124613) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
PubChem CID105124613
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
SMILESCCOCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2/c1-2-17-7-3-4-11(16)8-10-5-6-12(14)13(15)9-10/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXHLNYHGIMDEMEP-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-ethoxypentan-2-one
CID 105078038
1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
5-ethoxy-1-(3-methoxyphenyl)pentan-2-one
CID 105088612
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146757
1-(3,4-difluorophenyl)hept-6-en-2-one
CID 114974843
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one (CID 105124613) is 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one is CCOCCCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one?
The InChIKey is XHLNYHGIMDEMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-2-17-7-3-4-11(16)8-10-5-6-12(14)13(15)9-10/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one?
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one has a molecular weight of 242.26 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-ethoxypentan-2-one is sourced from PubChem (CID 105124613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).