2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C13H16F6O — CID 58999849

IUPAC2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(C)C2CC=C(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C13H16F6O/c1-10(2)8-4-3-7(9(10)5-8)6-11(20,12(14,15)16)13(17,18)19/h3,8-9,20H,4-6H2,1-2H3
InChIKeyRNMHXDCSZJDQIA-UHFFFAOYSA-N
MW302.26 g/mol
LogP4.22
Rot. Bonds2

About 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58999849) has the molecular formula C13H16F6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58999849
Molecular FormulaC13H16F6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(C)C2CC=C(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C13H16F6O/c1-10(2)8-4-3-7(9(10)5-8)6-11(20,12(14,15)16)13(17,18)19/h3,8-9,20H,4-6H2,1-2H3
InChIKeyRNMHXDCSZJDQIA-UHFFFAOYSA-N
XLogP4.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 54.22
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-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58999849) is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1(C)C2CC=C(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is RNMHXDCSZJDQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O/c1-10(2)8-4-3-7(9(10)5-8)6-11(20,12(14,15)16)13(17,18)19/h3,8-9,20H,4-6H2,1-2H3.
What are the key properties of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 302.26 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58999849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).