5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

C12H14F6O — CID 163746104

IUPAC5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESOC(CCCC1C[C@H]2C=CC12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(19,12(16,17)18)5-1-2-7-6-8-3-4-9(7)8/h3-4,7-9,19H,1-2,5-6H2/t7?,8-,9?/m1/s1
InChIKeyLMAAPQZDNJPMRV-QJAFJHJLSA-N
MW288.23 g/mol
LogP3.83
Rot. Bonds4

About 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (PubChem CID 163746104) has the molecular formula C12H14F6O and a molecular weight of 288.23 g/mol. Its IUPAC name is 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
PubChem CID163746104
Molecular FormulaC12H14F6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESOC(CCCC1C[C@H]2C=CC12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(19,12(16,17)18)5-1-2-7-6-8-3-4-9(7)8/h3-4,7-9,19H,1-2,5-6H2/t7?,8-,9?/m1/s1
InChIKeyLMAAPQZDNJPMRV-QJAFJHJLSA-N
XLogP3.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.83
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-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (CID 163746104) is 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is OC(CCCC1C[C@H]2C=CC12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is LMAAPQZDNJPMRV-QJAFJHJLSA-N. The full InChI is InChI=1S/C12H14F6O/c13-11(14,15)10(19,12(16,17)18)5-1-2-7-6-8-3-4-9(7)8/h3-4,7-9,19H,1-2,5-6H2/t7?,8-,9?/m1/s1.
What are the key properties of 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 288.23 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-bicyclo[2.2.0]hex-5-enyl]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 163746104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).