1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one

C12H14F2O2 — CID 116708370

IUPAC1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C12H14F2O2/c1-7(2)12(16-3)11(15)8-4-9(13)6-10(14)5-8/h4-7,12H,1-3H3
InChIKeyMZXXHFGWDGIHKQ-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.82
Rot. Bonds4

About 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one

1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one (PubChem CID 116708370) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one
PubChem CID116708370
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1cc(F)cc(F)c1)C(C)C
InChIInChI=1S/C12H14F2O2/c1-7(2)12(16-3)11(15)8-4-9(13)6-10(14)5-8/h4-7,12H,1-3H3
InChIKeyMZXXHFGWDGIHKQ-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-3-pyridinyl)-2-methoxy-3-methylbutan-1-one
CID 116708326
1-(3-fluoro-5-methylphenyl)-2-methoxypropan-1-one
CID 79705089
(2S)-2-amino-1-(3,5-difluorophenyl)propan-1-one
CID 141396004
2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one
CID 116611562
2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
CID 116708572
2-methoxy-3-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116708503
1-(3,5-difluorophenyl)-2,2-difluoroethanone
CID 91636131
1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 106941861
2-amino-1-(3,5-difluorophenyl)-3-methoxypropan-1-one
CID 116594175
methyl 3,5-difluorobenzoate
CID 2775360
ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate
CID 170345680
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one (CID 116708370) is 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one is COC(C(=O)c1cc(F)cc(F)c1)C(C)C.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
The InChIKey is MZXXHFGWDGIHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-7(2)12(16-3)11(15)8-4-9(13)6-10(14)5-8/h4-7,12H,1-3H3.
What are the key properties of 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one?
1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one has a molecular weight of 228.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 116708370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).