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

C14H18F6O3 — CID 89320884

IUPAC4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCC(OCCC(O)(C(F)(F)F)C(F)(F)F)OC1CC2C=CC1C2
InChIInChI=1S/C14H18F6O3/c1-8(23-11-7-9-2-3-10(11)6-9)22-5-4-12(21,13(15,16)17)14(18,19)20/h2-3,8-11,21H,4-7H2,1H3
InChIKeyQKGRANFIDQYQOC-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.58
Rot. Bonds6

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

4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 89320884) has the molecular formula C14H18F6O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID89320884
Molecular FormulaC14H18F6O3
Molecular Weight348.28 g/mol
Exact Mass348.12
IUPAC Name4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCC(OCCC(O)(C(F)(F)F)C(F)(F)F)OC1CC2C=CC1C2
InChIInChI=1S/C14H18F6O3/c1-8(23-11-7-9-2-3-10(11)6-9)22-5-4-12(21,13(15,16)17)14(18,19)20/h2-3,8-11,21H,4-7H2,1H3
InChIKeyQKGRANFIDQYQOC-UHFFFAOYSA-N
XLogP3.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.58
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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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-(trifluoromethyl)butan-2-ol?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 89320884) is 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CC(OCCC(O)(C(F)(F)F)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-(trifluoromethyl)butan-2-ol?
The InChIKey is QKGRANFIDQYQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O3/c1-8(23-11-7-9-2-3-10(11)6-9)22-5-4-12(21,13(15,16)17)14(18,19)20/h2-3,8-11,21H,4-7H2,1H3.
What are the key properties of 4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
4-[1-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 348.28 g/mol, XLogP of 3.58, 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-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 89320884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).