1-phenyl-2,2-bis(trifluoromethyl)butan-1-one

C12H10F6O — CID 71529526

IUPAC1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
SMILESCCC(C(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O/c1-2-10(11(13,14)15,12(16,17)18)9(19)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIDEXNCRWFNACHC-UHFFFAOYSA-N
MW284.20 g/mol
LogP4.39
Rot. Bonds3

About 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one

1-phenyl-2,2-bis(trifluoromethyl)butan-1-one (PubChem CID 71529526) has the molecular formula C12H10F6O and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one.

Molecular Properties

Compound Name1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
PubChem CID71529526
Molecular FormulaC12H10F6O
Molecular Weight284.20 g/mol
Exact Mass284.06
IUPAC Name1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
SMILESCCC(C(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O/c1-2-10(11(13,14)15,12(16,17)18)9(19)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIDEXNCRWFNACHC-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzoyl-2-fluorobutanoic acid
CID 57285727
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
CID 174851093
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
2-fluoro-1-phenyl-2-thiophen-2-ylbutan-1-one
CID 174927610
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
CID 79067649

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one?
The IUPAC name of 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one (CID 71529526) is 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one.
What is the SMILES notation for 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one?
The canonical SMILES for 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one is CCC(C(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one?
The InChIKey is IDEXNCRWFNACHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O/c1-2-10(11(13,14)15,12(16,17)18)9(19)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one?
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one has a molecular weight of 284.20 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,2-bis(trifluoromethyl)butan-1-one is sourced from PubChem (CID 71529526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).