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

C12H20F3N3O — CID 116535893

IUPAC6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
SMILESCCCn1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-7-18-10(16-9-17-18)8-11(2,19)5-4-6-12(13,14)15/h9,19H,3-8H2,1-2H3
InChIKeyFQCQMBHGULFERR-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.71
Rot. Bonds7

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

6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol (PubChem CID 116535893) 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-propyl-1,2,4-triazol-3-yl)hexan-2-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
PubChem CID116535893
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
SMILESCCCn1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-3-7-18-10(16-9-17-18)8-11(2,19)5-4-6-12(13,14)15/h9,19H,3-8H2,1-2H3
InChIKeyFQCQMBHGULFERR-UHFFFAOYSA-N
XLogP2.71
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol?
The IUPAC name of 6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol (CID 116535893) is 6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol is CCCn1ncnc1CC(C)(O)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol?
The InChIKey is FQCQMBHGULFERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-3-7-18-10(16-9-17-18)8-11(2,19)5-4-6-12(13,14)15/h9,19H,3-8H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol?
6,6,6-trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol has a molecular weight of 279.31 g/mol, XLogP of 2.71, 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-propyl-1,2,4-triazol-3-yl)hexan-2-ol is sourced from PubChem (CID 116535893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).