3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one

C12H15FO — CID 130562184

IUPAC3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
SMILESCc1cccc(CC(=O)C(C)(C)F)c1
InChIInChI=1S/C12H15FO/c1-9-5-4-6-10(7-9)8-11(14)12(2,3)13/h4-7H,8H2,1-3H3
InChIKeyQMTISHYGUFHIFV-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.85
Rot. Bonds3

About 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one

3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one (PubChem CID 130562184) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
PubChem CID130562184
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
SMILESCc1cccc(CC(=O)C(C)(C)F)c1
InChIInChI=1S/C12H15FO/c1-9-5-4-6-10(7-9)8-11(14)12(2,3)13/h4-7H,8H2,1-3H3
InChIKeyQMTISHYGUFHIFV-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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azanium 2-(3-methylphenyl)acetate
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2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 115736451
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213910
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
N-(1-bromo-2-methylpropan-2-yl)-2-(3-methylphenyl)acetamide
CID 114307937
2,2,2-trifluoro-N-[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]acetamide
CID 108933173
1-(3,4-difluorophenyl)-2-(3-methylphenyl)ethanone
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CID 116571386

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one?
The IUPAC name of 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one (CID 130562184) is 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one.
What is the SMILES notation for 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one?
The canonical SMILES for 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one is Cc1cccc(CC(=O)C(C)(C)F)c1.
What is the InChIKey of 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one?
The InChIKey is QMTISHYGUFHIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c1-9-5-4-6-10(7-9)8-11(14)12(2,3)13/h4-7H,8H2,1-3H3.
What are the key properties of 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one?
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one has a molecular weight of 194.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 130562184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).