5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

C13H16F6O — CID 134223194

IUPAC5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESOC(CCCC1CC2C=C[C@@H]1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O/c14-12(15,16)11(20,13(17,18)19)5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10,20H,1-2,5-7H2/t8?,9?,10-/m1/s1
InChIKeyZSGZCVBOKLXAEF-UDNWOFFPSA-N
MW302.26 g/mol
LogP4.22
Rot. Bonds4

About 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (PubChem CID 134223194) has the molecular formula C13H16F6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
PubChem CID134223194
Molecular FormulaC13H16F6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESOC(CCCC1CC2C=C[C@@H]1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O/c14-12(15,16)11(20,13(17,18)19)5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10,20H,1-2,5-7H2/t8?,9?,10-/m1/s1
InChIKeyZSGZCVBOKLXAEF-UDNWOFFPSA-N
XLogP4.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (CID 134223194) is 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is OC(CCCC1CC2C=C[C@@H]1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is ZSGZCVBOKLXAEF-UDNWOFFPSA-N. The full InChI is InChI=1S/C13H16F6O/c14-12(15,16)11(20,13(17,18)19)5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10,20H,1-2,5-7H2/t8?,9?,10-/m1/s1.
What are the key properties of 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 302.26 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 134223194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).