2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H20F6O — CID 163461899

IUPAC2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1=C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1CC
InChIInChI=1S/C15H20F6O/c1-3-10-8-5-9(12(6-8)11(10)4-2)7-13(22,14(16,17)18)15(19,20)21/h8-10,22H,3-7H2,1-2H3
InChIKeyBPHMDZMNKVPNKU-UHFFFAOYSA-N
MW330.31 g/mol
LogP5.00
Rot. Bonds4

About 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 163461899) has the molecular formula C15H20F6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID163461899
Molecular FormulaC15H20F6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1=C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1CC
InChIInChI=1S/C15H20F6O/c1-3-10-8-5-9(12(6-8)11(10)4-2)7-13(22,14(16,17)18)15(19,20)21/h8-10,22H,3-7H2,1-2H3
InChIKeyBPHMDZMNKVPNKU-UHFFFAOYSA-N
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.31
LogP ≤ 55.00
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-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 163461899) is 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC1=C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1CC.
What is the InChIKey of 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is BPHMDZMNKVPNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O/c1-3-10-8-5-9(12(6-8)11(10)4-2)7-13(22,14(16,17)18)15(19,20)21/h8-10,22H,3-7H2,1-2H3.
What are the key properties of 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 330.31 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diethyl-2-bicyclo[2.2.1]hept-1(6)-enyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 163461899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).