4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol

C14H21F3O3 — CID 59000327

IUPAC4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol
SMILESCC(OCCC(C)(O)C(F)(F)F)OC1CC2C=CC1C2
InChIInChI=1S/C14H21F3O3/c1-9(19-6-5-13(2,18)14(15,16)17)20-12-8-10-3-4-11(12)7-10/h3-4,9-12,18H,5-8H2,1-2H3
InChIKeyDFKZKPHEBAOBIM-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.03
Rot. Bonds6

About 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol

4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol (PubChem CID 59000327) has the molecular formula C14H21F3O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol
PubChem CID59000327
Molecular FormulaC14H21F3O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Name4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol
SMILESCC(OCCC(C)(O)C(F)(F)F)OC1CC2C=CC1C2
InChIInChI=1S/C14H21F3O3/c1-9(19-6-5-13(2,18)14(15,16)17)20-12-8-10-3-4-11(12)7-10/h3-4,9-12,18H,5-8H2,1-2H3
InChIKeyDFKZKPHEBAOBIM-UHFFFAOYSA-N
XLogP3.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-Bicyclo[2.2.1]hept-5-enyloxy)-2,2-bis(trifluoromethyl)oxetane
CID 20789758
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
CID 20789762
2-(2-Bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20873006
4-(2-Bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol
CID 58743416
4-(2-Bicyclo[2.2.1]hept-5-enyloxy)-2,4-difluoro-6,6-dimethyloxan-2-ol
CID 58743427
5-(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
CID 58887036
4-[1-(2-Bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 89320884
2-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11357854
5-(1-Ethoxyethoxy)bicyclo[2.2.1]hept-2-ene
CID 22336740
5-(1-Propoxyethoxy)bicyclo[2.2.1]hept-2-ene
CID 22336752
5-(1-Butoxyethoxy)bicyclo[2.2.1]hept-2-ene
CID 22336772
5-(1-Methoxyethoxy)bicyclo[2.2.1]hept-2-ene
CID 22336784

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol (CID 59000327) is 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol is CC(OCCC(C)(O)C(F)(F)F)OC1CC2C=CC1C2.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol?
The InChIKey is DFKZKPHEBAOBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O3/c1-9(19-6-5-13(2,18)14(15,16)17)20-12-8-10-3-4-11(12)7-10/h3-4,9-12,18H,5-8H2,1-2H3.
What are the key properties of 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol?
4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol has a molecular weight of 294.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-methylbutan-2-ol is sourced from PubChem (CID 59000327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).