6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol

C13H22F3N3O — CID 116535797

IUPAC6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol
SMILESCC(C)Cn1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C13H22F3N3O/c1-10(2)8-19-11(17-9-18-19)7-12(3,20)5-4-6-13(14,15)16/h9-10,20H,4-8H2,1-3H3
InChIKeyTUKYQEAECTVGCR-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.96
Rot. Bonds7

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

6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol (PubChem CID 116535797) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol
PubChem CID116535797
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol
SMILESCC(C)Cn1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C13H22F3N3O/c1-10(2)8-19-11(17-9-18-19)7-12(3,20)5-4-6-13(14,15)16/h9-10,20H,4-8H2,1-3H3
InChIKeyTUKYQEAECTVGCR-UHFFFAOYSA-N
XLogP2.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 65604135
CID 65604135
CID 65604136
CID 65604136
CID 65604137
CID 65604137
CID 65604334
CID 65604334
CID 65604335
CID 65604335
CID 65604336
CID 65604336
CID 65605204
CID 65605204
CID 79952884
CID 79952884

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol?
The IUPAC name of 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol (CID 116535797) is 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol is CC(C)Cn1ncnc1CC(C)(O)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol?
The InChIKey is TUKYQEAECTVGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c1-10(2)8-19-11(17-9-18-19)7-12(3,20)5-4-6-13(14,15)16/h9-10,20H,4-8H2,1-3H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol?
6,6,6-trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol has a molecular weight of 293.33 g/mol, XLogP of 2.96, 7 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-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol is sourced from PubChem (CID 116535797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).