2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone

C18H8F12O2 — CID 159329806

IUPAC2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1cccc(C(F)(F)F)c1)C(F)(F)F.O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/2C9H4F6O/c2*10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h2*1-4H
InChIKeyLEVHYCUNVKULEM-UHFFFAOYSA-N
MW484.24 g/mol
LogP6.90
Rot. Bonds2

About 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone

2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159329806) has the molecular formula C18H8F12O2 and a molecular weight of 484.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID159329806
Molecular FormulaC18H8F12O2
Molecular Weight484.24 g/mol
Exact Mass484.03
IUPAC Name2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1cccc(C(F)(F)F)c1)C(F)(F)F.O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/2C9H4F6O/c2*10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h2*1-4H
InChIKeyLEVHYCUNVKULEM-UHFFFAOYSA-N
XLogP6.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.24
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
bromo 3-(trifluoromethyl)benzoate
CID 121344380
S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate
CID 132535624
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
N-hydroxy-2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88704396
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone (CID 159329806) is 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F.O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LEVHYCUNVKULEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H4F6O/c2*10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h2*1-4H.
What are the key properties of 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone?
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 484.24 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159329806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).