1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol

C9H13F3N2O — CID 166799319

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol
SMILESCCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-3-4-8(15,9(10,11)12)7-13-5-6-14(7)2/h5-6,15H,3-4H2,1-2H3
InChIKeyUBQAHCPPCYKESH-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.97
Rot. Bonds3

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol (PubChem CID 166799319) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol
PubChem CID166799319
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol
SMILESCCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-3-4-8(15,9(10,11)12)7-13-5-6-14(7)2/h5-6,15H,3-4H2,1-2H3
InChIKeyUBQAHCPPCYKESH-UHFFFAOYSA-N
XLogP1.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol (CID 166799319) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol is CCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol?
The InChIKey is UBQAHCPPCYKESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-3-4-8(15,9(10,11)12)7-13-5-6-14(7)2/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol has a molecular weight of 222.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)pentan-2-ol is sourced from PubChem (CID 166799319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).