1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol

C9H17F3O — CID 155261760

IUPAC1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H17F3O/c1-6(8(2,3)4)5-7(13)9(10,11)12/h6-7,13H,5H2,1-4H3
InChIKeyFQTNXOFNIDDDBX-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.98
Rot. Bonds2

About 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol

1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol (PubChem CID 155261760) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol
PubChem CID155261760
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H17F3O/c1-6(8(2,3)4)5-7(13)9(10,11)12/h6-7,13H,5H2,1-4H3
InChIKeyFQTNXOFNIDDDBX-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,1-trifluoro-4,5,5-trimethylhexan-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 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol (CID 155261760) is 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol is CC(CC(O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol?
The InChIKey is FQTNXOFNIDDDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-6(8(2,3)4)5-7(13)9(10,11)12/h6-7,13H,5H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol?
1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol has a molecular weight of 198.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,5,5-trimethylhexan-2-ol is sourced from PubChem (CID 155261760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).