6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol

C12H20F3N3O — CID 116535796

IUPAC6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol
SMILESCC(C)n1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9(2)18-10(16-8-17-18)7-11(3,19)5-4-6-12(13,14)15/h8-9,19H,4-7H2,1-3H3
InChIKeyJUZUDMKEGBADSO-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.89
Rot. Bonds6

About 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol

6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol (PubChem CID 116535796) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol
PubChem CID116535796
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol
SMILESCC(C)n1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9(2)18-10(16-8-17-18)7-11(3,19)5-4-6-12(13,14)15/h8-9,19H,4-7H2,1-3H3
InChIKeyJUZUDMKEGBADSO-UHFFFAOYSA-N
XLogP2.89
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol?
The IUPAC name of 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol (CID 116535796) is 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol is CC(C)n1ncnc1CC(C)(O)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol?
The InChIKey is JUZUDMKEGBADSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-9(2)18-10(16-8-17-18)7-11(3,19)5-4-6-12(13,14)15/h8-9,19H,4-7H2,1-3H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol?
6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol has a molecular weight of 279.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexan-2-ol is sourced from PubChem (CID 116535796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).