1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol

C10H13F5O3 — CID 58589808

IUPAC1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol
SMILESOC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C10H13F5O3/c11-8(12,9(17,18)10(13,14)15)7(16)4-5-1-2-6(7)3-5/h5-6,16-18H,1-4H2
InChIKeyBTESKDUCJBHSNT-UHFFFAOYSA-N
MW276.20 g/mol
LogP1.42
Rot. Bonds2

About 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol

1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol (PubChem CID 58589808) has the molecular formula C10H13F5O3 and a molecular weight of 276.20 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol
PubChem CID58589808
Molecular FormulaC10H13F5O3
Molecular Weight276.20 g/mol
Exact Mass276.08
IUPAC Name1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol
SMILESOC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C10H13F5O3/c11-8(12,9(17,18)10(13,14)15)7(16)4-5-1-2-6(7)3-5/h5-6,16-18H,1-4H2
InChIKeyBTESKDUCJBHSNT-UHFFFAOYSA-N
XLogP1.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol (CID 58589808) is 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol is OC1(C(F)(F)C(O)(O)C(F)(F)F)CC2CCC1C2.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol?
The InChIKey is BTESKDUCJBHSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O3/c11-8(12,9(17,18)10(13,14)15)7(16)4-5-1-2-6(7)3-5/h5-6,16-18H,1-4H2.
What are the key properties of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol?
1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol has a molecular weight of 276.20 g/mol, XLogP of 1.42, 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-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2,2-diol is sourced from PubChem (CID 58589808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).