1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol

C13H17F5O2 — CID 21018009

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol
SMILESCCC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2
InChIInChI=1S/C13H17F5O2/c1-2-11(20,13(16,17)18)12(14,15)10(19)9-6-7-3-4-8(9)5-7/h3-4,7-10,19-20H,2,5-6H2,1H3
InChIKeyFLVBPMMODXXINF-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.90
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol

1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol (PubChem CID 21018009) has the molecular formula C13H17F5O2 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol
PubChem CID21018009
Molecular FormulaC13H17F5O2
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol
SMILESCCC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2
InChIInChI=1S/C13H17F5O2/c1-2-11(20,13(16,17)18)12(14,15)10(19)9-6-7-3-4-8(9)5-7/h3-4,7-10,19-20H,2,5-6H2,1H3
InChIKeyFLVBPMMODXXINF-UHFFFAOYSA-N
XLogP2.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(1,1,3,3,3-Pentafluoroprop-1-en-2-yl)bicyclo[2.2.1]hept-5-en-2-ol
CID 134855972
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
3-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,4,4-tetrafluoropentan-3-ol
CID 20734469
1-[1-(2-Bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol
CID 21018007
1-Fluoro-2-[2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
CID 21018011
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-methoxypentane-2,4-diol
CID 21018021
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methylpentane-2,4-diol
CID 21018022

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol (CID 21018009) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol is CCC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol?
The InChIKey is FLVBPMMODXXINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O2/c1-2-11(20,13(16,17)18)12(14,15)10(19)9-6-7-3-4-8(9)5-7/h3-4,7-10,19-20H,2,5-6H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol has a molecular weight of 300.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2-difluoro-3-(trifluoromethyl)pentane-1,3-diol is sourced from PubChem (CID 21018009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).