2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol

C12H11F3N2O — CID 134859427

IUPAC2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol
SMILESCn1cc(C(O)(c2ccccc2)C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2O/c1-17-8-10(7-16-17)11(18,12(13,14)15)9-5-3-2-4-6-9/h2-8,18H,1H3
InChIKeyVCQPTJSGVUIRNC-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.22
Rot. Bonds2

About 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol

2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol (PubChem CID 134859427) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol
PubChem CID134859427
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol
SMILESCn1cc(C(O)(c2ccccc2)C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2O/c1-17-8-10(7-16-17)11(18,12(13,14)15)9-5-3-2-4-6-9/h2-8,18H,1H3
InChIKeyVCQPTJSGVUIRNC-UHFFFAOYSA-N
XLogP2.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.22
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-(1-methylpyrazol-4-yl)-1-phenylethanol?
The IUPAC name of 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol (CID 134859427) is 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol is Cn1cc(C(O)(c2ccccc2)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol?
The InChIKey is VCQPTJSGVUIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-17-8-10(7-16-17)11(18,12(13,14)15)9-5-3-2-4-6-9/h2-8,18H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol?
2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)-1-phenylethanol has a molecular weight of 256.23 g/mol, XLogP of 2.22, 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-(1-methylpyrazol-4-yl)-1-phenylethanol is sourced from PubChem (CID 134859427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).