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

C11H12F2O2 — CID 105404509

IUPAC4-(3,5-difluorophenyl)-1-methoxybutan-2-one
SMILESCOCC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2O2/c1-15-7-11(14)3-2-8-4-9(12)6-10(13)5-8/h4-6H,2-3,7H2,1H3
InChIKeyVSPUOHMGOAOCSD-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.11
Rot. Bonds5

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

4-(3,5-difluorophenyl)-1-methoxybutan-2-one (PubChem CID 105404509) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-methoxybutan-2-one.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-methoxybutan-2-one
PubChem CID105404509
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name4-(3,5-difluorophenyl)-1-methoxybutan-2-one
SMILESCOCC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2O2/c1-15-7-11(14)3-2-8-4-9(12)6-10(13)5-8/h4-6H,2-3,7H2,1H3
InChIKeyVSPUOHMGOAOCSD-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-difluorophenyl)-1-methoxybutan-2-one
CID 62320357
1-(3,5-difluorophenoxy)-3-methoxypropan-2-one
CID 107508147
5-(3,5-difluorophenyl)-3-oxopentanenitrile
CID 68849193
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
4-(5-bromo-2-fluorophenyl)-1-methoxybutan-2-one
CID 62320547
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
CID 62615955
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153
3-(3,5-difluorophenyl)propanoic acid;fluorobenzene
CID 144589467
4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one
CID 169276201

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-methoxybutan-2-one?
The IUPAC name of 4-(3,5-difluorophenyl)-1-methoxybutan-2-one (CID 105404509) is 4-(3,5-difluorophenyl)-1-methoxybutan-2-one.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-methoxybutan-2-one?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-methoxybutan-2-one is COCC(=O)CCc1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-methoxybutan-2-one?
The InChIKey is VSPUOHMGOAOCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-15-7-11(14)3-2-8-4-9(12)6-10(13)5-8/h4-6H,2-3,7H2,1H3.
What are the key properties of 4-(3,5-difluorophenyl)-1-methoxybutan-2-one?
4-(3,5-difluorophenyl)-1-methoxybutan-2-one has a molecular weight of 214.21 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-methoxybutan-2-one is sourced from PubChem (CID 105404509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).