2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H16F6O — CID 126626962

IUPAC2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C=CC(C)C(CC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H16F6O/c1-7-3-4-8(2)9(5-7)6-10(19,11(13,14)15)12(16,17)18/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyJKJGGRHOIMSOKQ-UHFFFAOYSA-N
MW290.25 g/mol
LogP4.08
Rot. Bonds2

About 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 126626962) has the molecular formula C12H16F6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID126626962
Molecular FormulaC12H16F6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1C=CC(C)C(CC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H16F6O/c1-7-3-4-8(2)9(5-7)6-10(19,11(13,14)15)12(16,17)18/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyJKJGGRHOIMSOKQ-UHFFFAOYSA-N
XLogP4.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 126626962) is 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1C=CC(C)C(CC(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is JKJGGRHOIMSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O/c1-7-3-4-8(2)9(5-7)6-10(19,11(13,14)15)12(16,17)18/h3-4,7-9,19H,5-6H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 290.25 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 126626962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).