1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol

C13H17F5O3 — CID 58589817

IUPAC1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol
SMILESOC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C13H17F5O3/c14-11(15,12(20,21)13(16,17)18)10(19)5-6-4-9(10)8-3-1-2-7(6)8/h6-9,19-21H,1-5H2
InChIKeyOWPHBUWKIVJCHL-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.05
Rot. Bonds2

About 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol

1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol (PubChem CID 58589817) has the molecular formula C13H17F5O3 and a molecular weight of 316.27 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol
PubChem CID58589817
Molecular FormulaC13H17F5O3
Molecular Weight316.27 g/mol
Exact Mass316.11
IUPAC Name1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol
SMILESOC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C13H17F5O3/c14-11(15,12(20,21)13(16,17)18)10(19)5-6-4-9(10)8-3-1-2-7(6)8/h6-9,19-21H,1-5H2
InChIKeyOWPHBUWKIVJCHL-UHFFFAOYSA-N
XLogP2.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-Fluorotricyclo[5.2.1.02,6]decan-2-ol
CID 13446687
9,10-Dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 21301228
2,3,3,4,4,5,5,6-Octafluoro-8-methyltricyclo[5.2.1.02,6]decan-8-ol
CID 22088757
(5R)-3,3-difluoro-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 57560453
3,3-Difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 57793477
5,5-Difluoro-9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 57793579
1,1,1,3,3-Pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol
CID 58589808
2-(1,1,3,3,3-Pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]heptan-2-ol
CID 58589811
8-(1,1,3,3,3-Pentafluoro-2-hydroxypropyl)tricyclo[5.2.1.02,6]decan-8-ol
CID 58589814
4-(1,1,3,3,3-Pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 58589816
1,1,1,3,3-Pentafluoro-3-(4-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2,2-diol
CID 58589818
4-(1,1,3,3,3-Pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 58589820

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol (CID 58589817) is 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol is OC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CC1C1CCCC21.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol?
The InChIKey is OWPHBUWKIVJCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O3/c14-11(15,12(20,21)13(16,17)18)10(19)5-6-4-9(10)8-3-1-2-7(6)8/h6-9,19-21H,1-5H2.
What are the key properties of 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol?
1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol has a molecular weight of 316.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol is sourced from PubChem (CID 58589817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).