1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one

C12H12F4O — CID 18795518

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O/c1-3-7(2)11(17)9-6-8(12(14,15)16)4-5-10(9)13/h4-7H,3H2,1-2H3
InChIKeyBUDLEQGSVSRPMF-UHFFFAOYSA-N
MW248.22 g/mol
LogP4.07
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one

1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one (PubChem CID 18795518) has the molecular formula C12H12F4O and a molecular weight of 248.22 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
PubChem CID18795518
Molecular FormulaC12H12F4O
Molecular Weight248.22 g/mol
Exact Mass248.08
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O/c1-3-7(2)11(17)9-6-8(12(14,15)16)4-5-10(9)13/h4-7H,3H2,1-2H3
InChIKeyBUDLEQGSVSRPMF-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-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid
CID 123850842
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 115900410
2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one
CID 84694342
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697220
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
CID 146009571
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 107859943
2-fluoro-N-(2-methoxyethyl)-N-propan-2-yl-5-(trifluoromethyl)benzamide
CID 82942832

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one (CID 18795518) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one is CCC(C)C(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The InChIKey is BUDLEQGSVSRPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O/c1-3-7(2)11(17)9-6-8(12(14,15)16)4-5-10(9)13/h4-7H,3H2,1-2H3.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
1-[2-fluoro-5-(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-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one is sourced from PubChem (CID 18795518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).