4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol

C9H17F3O — CID 88872601

IUPAC4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol
SMILESCCC(CC)CC(C)(O)C(F)(F)F
InChIInChI=1S/C9H17F3O/c1-4-7(5-2)6-8(3,13)9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyXXYRUYNWWJTXOS-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.13
Rot. Bonds4

About 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol

4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol (PubChem CID 88872601) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol.

Molecular Properties

Compound Name4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol
PubChem CID88872601
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol
SMILESCCC(CC)CC(C)(O)C(F)(F)F
InChIInChI=1S/C9H17F3O/c1-4-7(5-2)6-8(3,13)9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyXXYRUYNWWJTXOS-UHFFFAOYSA-N
XLogP3.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol?
The IUPAC name of 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol (CID 88872601) is 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol.
What is the SMILES notation for 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol?
The canonical SMILES for 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol is CCC(CC)CC(C)(O)C(F)(F)F.
What is the InChIKey of 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol?
The InChIKey is XXYRUYNWWJTXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-4-7(5-2)6-8(3,13)9(10,11)12/h7,13H,4-6H2,1-3H3.
What are the key properties of 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol?
4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol has a molecular weight of 198.23 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1,1-trifluoro-2-methylhexan-2-ol is sourced from PubChem (CID 88872601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).