1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one

C13H12F6O — CID 146009239

IUPAC1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F6O/c1-11(2,3)10(20)8-6-7(12(14,15)16)4-5-9(8)13(17,18)19/h4-6H,1-3H3
InChIKeyNFYWIBXFDMUMCP-UHFFFAOYSA-N
MW298.23 g/mol
LogP4.95
Rot. Bonds1

About 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one

1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 146009239) has the molecular formula C13H12F6O and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID146009239
Molecular FormulaC13H12F6O
Molecular Weight298.23 g/mol
Exact Mass298.08
IUPAC Name1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F6O/c1-11(2,3)10(20)8-6-7(12(14,15)16)4-5-9(8)13(17,18)19/h4-6H,1-3H3
InChIKeyNFYWIBXFDMUMCP-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
N-cycloheptyl-2,5-bis(trifluoromethyl)benzamide
CID 154183333
N-(3,5-dibromo-4-hydroxyphenyl)-2,5-bis(trifluoromethyl)benzamide
CID 25222881
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
2-(3,3-dimethyl-2-oxobutoxy)-5-(trifluoromethyl)benzamide
CID 67303889

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one (CID 146009239) is 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is NFYWIBXFDMUMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O/c1-11(2,3)10(20)8-6-7(12(14,15)16)4-5-9(8)13(17,18)19/h4-6H,1-3H3.
What are the key properties of 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 298.23 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146009239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).