2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

C12H8F6N2O — CID 86621092

IUPAC2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESOC(c1ccccc1-n1ccc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)9-5-6-20(19-9)8-4-2-1-3-7(8)10(21)12(16,17)18/h1-6,10,21H
InChIKeyPNWAIJHQKCESLY-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.49
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (PubChem CID 86621092) has the molecular formula C12H8F6N2O and a molecular weight of 310.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
PubChem CID86621092
Molecular FormulaC12H8F6N2O
Molecular Weight310.20 g/mol
Exact Mass310.05
IUPAC Name2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESOC(c1ccccc1-n1ccc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)9-5-6-20(19-9)8-4-2-1-3-7(8)10(21)12(16,17)18/h1-6,10,21H
InChIKeyPNWAIJHQKCESLY-UHFFFAOYSA-N
XLogP3.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (CID 86621092) is 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is OC(c1ccccc1-n1ccc(C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The InChIKey is PNWAIJHQKCESLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O/c13-11(14,15)9-5-6-20(19-9)8-4-2-1-3-7(8)10(21)12(16,17)18/h1-6,10,21H.
What are the key properties of 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol has a molecular weight of 310.20 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is sourced from PubChem (CID 86621092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).