3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol

C11H15F3O2 — CID 58935190

IUPAC3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol
SMILESOC(COCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c12-11(13,14)10(15)6-16-5-9-4-7-1-2-8(9)3-7/h1-2,7-10,15H,3-6H2
InChIKeyITSYWODSWMVLAV-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.14
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol

3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol (PubChem CID 58935190) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol
PubChem CID58935190
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol
SMILESOC(COCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c12-11(13,14)10(15)6-16-5-9-4-7-1-2-8(9)3-7/h1-2,7-10,15H,3-6H2
InChIKeyITSYWODSWMVLAV-UHFFFAOYSA-N
XLogP2.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol (CID 58935190) is 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol is OC(COCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol?
The InChIKey is ITSYWODSWMVLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c12-11(13,14)10(15)6-16-5-9-4-7-1-2-8(9)3-7/h1-2,7-10,15H,3-6H2.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol?
3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol has a molecular weight of 236.23 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58935190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).