5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol

C14H21F5O3 — CID 23520722

IUPAC5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESCC1C2CC(CC(O)C(F)(F)C(O)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C14H21F5O3/c1-6-7(2)10-4-8(6)3-9(10)5-11(20)12(15,16)13(21,22)14(17,18)19/h6-11,20-22H,3-5H2,1-2H3
InChIKeyIJZZXOGKRUIZJL-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.54
Rot. Bonds4

About 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol

5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (PubChem CID 23520722) has the molecular formula C14H21F5O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.

Molecular Properties

Compound Name5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
PubChem CID23520722
Molecular FormulaC14H21F5O3
Molecular Weight332.31 g/mol
Exact Mass332.14
IUPAC Name5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESCC1C2CC(CC(O)C(F)(F)C(O)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C14H21F5O3/c1-6-7(2)10-4-8(6)3-9(10)5-11(20)12(15,16)13(21,22)14(17,18)19/h6-11,20-22H,3-5H2,1-2H3
InChIKeyIJZZXOGKRUIZJL-UHFFFAOYSA-N
XLogP2.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.54
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

2-Norbornanol, 3-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propyl)-
CID 297765
1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanol
CID 20593676
2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20593684
3-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 20593702
1,1,1-Trifluoro-4-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butan-2-ol
CID 20781746
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]propan-2-ol
CID 21053317
2-[[5,6-Dimethyl-7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053319
1,1,1,3,3,3-Hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
CID 21053320
2-[5,6-Diethyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21063613
2-[[5,6-Diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21063615
2-[[5,6-Diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21063616
2-[[5,6-Dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21063617

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The IUPAC name of 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (CID 23520722) is 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.
What is the SMILES notation for 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The canonical SMILES for 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol is CC1C2CC(CC(O)C(F)(F)C(O)(O)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The InChIKey is IJZZXOGKRUIZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O3/c1-6-7(2)10-4-8(6)3-9(10)5-11(20)12(15,16)13(21,22)14(17,18)19/h6-11,20-22H,3-5H2,1-2H3.
What are the key properties of 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol has a molecular weight of 332.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol is sourced from PubChem (CID 23520722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).