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

C12H15F5O3 — CID 23520721

IUPAC5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESOC(CC1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H15F5O3/c13-10(14,11(19,20)12(15,16)17)9(18)5-8-4-6-1-2-7(8)3-6/h1-2,6-9,18-20H,3-5H2
InChIKeyWNYOYRJNFVRLOH-UHFFFAOYSA-N
MW302.24 g/mol
LogP1.83
Rot. Bonds4

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

5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (PubChem CID 23520721) has the molecular formula C12H15F5O3 and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
PubChem CID23520721
Molecular FormulaC12H15F5O3
Molecular Weight302.24 g/mol
Exact Mass302.09
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESOC(CC1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H15F5O3/c13-10(14,11(19,20)12(15,16)17)9(18)5-8-4-6-1-2-7(8)3-6/h1-2,6-9,18-20H,3-5H2
InChIKeyWNYOYRJNFVRLOH-UHFFFAOYSA-N
XLogP1.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 51.83
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 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (CID 23520721) is 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol is OC(CC1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The InChIKey is WNYOYRJNFVRLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O3/c13-10(14,11(19,20)12(15,16)17)9(18)5-8-4-6-1-2-7(8)3-6/h1-2,6-9,18-20H,3-5H2.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol has a molecular weight of 302.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol is sourced from PubChem (CID 23520721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).