6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol

C15H25F3N2O — CID 116535858

IUPAC6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol
SMILESCCC(CC)n1ccc(CC(C)(O)CCCC(F)(F)F)n1
InChIInChI=1S/C15H25F3N2O/c1-4-13(5-2)20-10-7-12(19-20)11-14(3,21)8-6-9-15(16,17)18/h7,10,13,21H,4-6,8-9,11H2,1-3H3
InChIKeyBUNYSDXBMKJZMV-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.27
Rot. Bonds8

About 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol

6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol (PubChem CID 116535858) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol
PubChem CID116535858
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol
SMILESCCC(CC)n1ccc(CC(C)(O)CCCC(F)(F)F)n1
InChIInChI=1S/C15H25F3N2O/c1-4-13(5-2)20-10-7-12(19-20)11-14(3,21)8-6-9-15(16,17)18/h7,10,13,21H,4-6,8-9,11H2,1-3H3
InChIKeyBUNYSDXBMKJZMV-UHFFFAOYSA-N
XLogP4.27
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol?
The IUPAC name of 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol (CID 116535858) is 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol is CCC(CC)n1ccc(CC(C)(O)CCCC(F)(F)F)n1.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol?
The InChIKey is BUNYSDXBMKJZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-4-13(5-2)20-10-7-12(19-20)11-14(3,21)8-6-9-15(16,17)18/h7,10,13,21H,4-6,8-9,11H2,1-3H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol?
6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol has a molecular weight of 306.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol is sourced from PubChem (CID 116535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).