1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol

C13H19F3O — CID 105124670

IUPAC1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol
SMILESC#CCCCC(O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3O/c1-2-3-4-9-12(17)10-7-5-6-8-11(10)13(14,15)16/h1,10-12,17H,3-9H2
InChIKeyJDIBIDSSVXVDGZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.52
Rot. Bonds4

About 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol

1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol (PubChem CID 105124670) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol
PubChem CID105124670
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol
SMILESC#CCCCC(O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19F3O/c1-2-3-4-9-12(17)10-7-5-6-8-11(10)13(14,15)16/h1,10-12,17H,3-9H2
InChIKeyJDIBIDSSVXVDGZ-UHFFFAOYSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol?
The IUPAC name of 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol (CID 105124670) is 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol.
What is the SMILES notation for 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol?
The canonical SMILES for 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol is C#CCCCC(O)C1CCCCC1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol?
The InChIKey is JDIBIDSSVXVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O/c1-2-3-4-9-12(17)10-7-5-6-8-11(10)13(14,15)16/h1,10-12,17H,3-9H2.
What are the key properties of 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol?
1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol has a molecular weight of 248.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-ol is sourced from PubChem (CID 105124670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).