1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one

C12H12F4O — CID 123240524

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H12F4O/c1-3-7(2)11(17)9-5-4-8(6-10(9)13)12(14,15)16/h4-7H,3H2,1-2H3
InChIKeyJQRWFZQTUCHZAK-UHFFFAOYSA-N
MW248.22 g/mol
LogP4.07
Rot. Bonds3

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one

1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one (PubChem CID 123240524) has the molecular formula C12H12F4O and a molecular weight of 248.22 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
PubChem CID123240524
Molecular FormulaC12H12F4O
Molecular Weight248.22 g/mol
Exact Mass248.08
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H12F4O/c1-3-7(2)11(17)9-5-4-8(6-10(9)13)12(14,15)16/h4-7H,3H2,1-2H3
InChIKeyJQRWFZQTUCHZAK-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 142428684
1-(2-amino-4-fluorophenyl)-2-methylbutan-1-one
CID 66999008
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one
CID 142587135
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
CID 146009571
2-hydroxy-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 103454075
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-chloro-1-(2,4-difluorophenyl)butan-1-one
CID 130136877
cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one (CID 123240524) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one is CCC(C)C(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The InChIKey is JQRWFZQTUCHZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O/c1-3-7(2)11(17)9-5-4-8(6-10(9)13)12(14,15)16/h4-7H,3H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one has a molecular weight of 248.22 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one is sourced from PubChem (CID 123240524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).