1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol

C11H13F5O3 — CID 22237073

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol
SMILESOC(C1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C11H13F5O3/c12-9(13,10(18,19)11(14,15)16)8(17)7-4-5-1-2-6(7)3-5/h1-2,5-8,17-19H,3-4H2
InChIKeyFZOBJNFHPOCQOJ-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.44
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol

1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol (PubChem CID 22237073) has the molecular formula C11H13F5O3 and a molecular weight of 288.21 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol
PubChem CID22237073
Molecular FormulaC11H13F5O3
Molecular Weight288.21 g/mol
Exact Mass288.08
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol
SMILESOC(C1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C11H13F5O3/c12-9(13,10(18,19)11(14,15)16)8(17)7-4-5-1-2-6(7)3-5/h1-2,5-8,17-19H,3-4H2
InChIKeyFZOBJNFHPOCQOJ-UHFFFAOYSA-N
XLogP1.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.44
H-Bond Donors ≤ 53
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

3-(Bicyclo[2.2.1]hept-5-EN-2-YL)-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-OL
CID 21360390
alpha-Methylbicyclo(2.2.1)hept-5-ene-2-methanol
CID 114494
3-(3,3,3-Trifluoroprop-1-en-2-yl)bicyclo[2.2.1]hept-5-en-2-ol
CID 134855740
3-(1,1,3,3,3-Pentafluoroprop-1-en-2-yl)bicyclo[2.2.1]hept-5-en-2-ol
CID 134855972
Tricyclo[5.2.1.0(2,6)]dec-8-en-3-ol, 10,10-difluoro-
CID 558186
1-(5-Norbornene-2-yl)-2,2,4,4,4-pentafluorobutane-1,3-diol
CID 11231086
2-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11565312
1-[1-(2-Bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol
CID 21018007
1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol
CID 21018009
2-(2-Bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol
CID 21018014
2-Fluoro-1-[2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanol
CID 21018015
[4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate
CID 21018017

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol (CID 22237073) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol is OC(C1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol?
The InChIKey is FZOBJNFHPOCQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O3/c12-9(13,10(18,19)11(14,15)16)8(17)7-4-5-1-2-6(7)3-5/h1-2,5-8,17-19H,3-4H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol has a molecular weight of 288.21 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol is sourced from PubChem (CID 22237073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).