1-(3,5-difluorophenyl)-4-methoxybutan-1-one

C11H12F2O2 — CID 62619901

IUPAC1-(3,5-difluorophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2O2/c1-15-4-2-3-11(14)8-5-9(12)7-10(13)6-8/h5-7H,2-4H2,1H3
InChIKeyPCNMJIGWZHSHBG-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.57
Rot. Bonds5

About 1-(3,5-difluorophenyl)-4-methoxybutan-1-one

1-(3,5-difluorophenyl)-4-methoxybutan-1-one (PubChem CID 62619901) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-methoxybutan-1-one
PubChem CID62619901
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name1-(3,5-difluorophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2O2/c1-15-4-2-3-11(14)8-5-9(12)7-10(13)6-8/h5-7H,2-4H2,1H3
InChIKeyPCNMJIGWZHSHBG-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(3,5-difluorophenyl)-4-methoxybutan-1-one (CID 62619901) is 1-(3,5-difluorophenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-methoxybutan-1-one is COCCCC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-methoxybutan-1-one?
The InChIKey is PCNMJIGWZHSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-15-4-2-3-11(14)8-5-9(12)7-10(13)6-8/h5-7H,2-4H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-4-methoxybutan-1-one?
1-(3,5-difluorophenyl)-4-methoxybutan-1-one has a molecular weight of 214.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 62619901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).