2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone

C9H7F3O — CID 102059263

IUPAC2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3/i1D3
InChIKeyHHAISVSEJFEWBZ-FIBGUPNXSA-N
MW191.17 g/mol
LogP2.91
Rot. Bonds2

About 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone

2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 102059263) has the molecular formula C9H7F3O and a molecular weight of 191.17 g/mol. Its IUPAC name is 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID102059263
Molecular FormulaC9H7F3O
Molecular Weight191.17 g/mol
Exact Mass191.06
IUPAC Name2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3/i1D3
InChIKeyHHAISVSEJFEWBZ-FIBGUPNXSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanone
CID 84724573
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
N-hydroxy-N-methyl-4-(trifluoromethyl)benzamide
CID 10420962
dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
CID 90933922
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797
2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 19878430

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone (CID 102059263) is 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone is [2H]C([2H])([2H])C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HHAISVSEJFEWBZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3/i1D3.
What are the key properties of 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone?
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 191.17 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 102059263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).