1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone

C9H6F4O2 — CID 171021413

IUPAC1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cc(F)c1O
InChIInChI=1S/C9H6F4O2/c1-4(14)6-2-5(9(11,12)13)3-7(10)8(6)15/h2-3,15H,1H3
InChIKeyCPEJFOQURIMQRM-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.75
Rot. Bonds1

About 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone

1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 171021413) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
PubChem CID171021413
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cc(F)c1O
InChIInChI=1S/C9H6F4O2/c1-4(14)6-2-5(9(11,12)13)3-7(10)8(6)15/h2-3,15H,1H3
InChIKeyCPEJFOQURIMQRM-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(difluoromethyl)-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032603
1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 171027246
5-(2-aminopropan-2-yl)-3-fluoro-2-hydroxybenzoic acid
CID 117303699
1-(3-acetyl-5-tert-butyl-2-hydroxyphenyl)ethanone
CID 71295421
1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
1-[3-ethyl-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131276925
3-fluoro-2,5-bis(trifluoromethyl)benzamide
CID 118998212
1-[5-fluoro-4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 171016157
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
methyl 3-fluoro-2-hydroxy-5-(2-hydroxypropan-2-yl)benzoate
CID 117328495
1-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 117478322
1-[2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethanone
CID 169111892

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone (CID 171021413) is 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(C(F)(F)F)cc(F)c1O.
What is the InChIKey of 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CPEJFOQURIMQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c1-4(14)6-2-5(9(11,12)13)3-7(10)8(6)15/h2-3,15H,1H3.
What are the key properties of 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone?
1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 222.14 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171021413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).