2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol

C12H9F15O2 — CID 57105374

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol
SMILESCC1OC1C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C12H9F15O2/c1-3-4(29-3)5(28)7(16,17)9(20,21)11(24,25)12(26,27)10(22,23)8(18,19)6(14,15)2-13/h3-5,28H,2H2,1H3
InChIKeyHACFVJDSJIQZFR-UHFFFAOYSA-N
MW470.17 g/mol
LogP4.55
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol (PubChem CID 57105374) has the molecular formula C12H9F15O2 and a molecular weight of 470.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol
PubChem CID57105374
Molecular FormulaC12H9F15O2
Molecular Weight470.17 g/mol
Exact Mass470.04
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol
SMILESCC1OC1C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C12H9F15O2/c1-3-4(29-3)5(28)7(16,17)9(20,21)11(24,25)12(26,27)10(22,23)8(18,19)6(14,15)2-13/h3-5,28H,2H2,1H3
InChIKeyHACFVJDSJIQZFR-UHFFFAOYSA-N
XLogP4.55
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.17
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol (CID 57105374) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol is CC1OC1C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol?
The InChIKey is HACFVJDSJIQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F15O2/c1-3-4(29-3)5(28)7(16,17)9(20,21)11(24,25)12(26,27)10(22,23)8(18,19)6(14,15)2-13/h3-5,28H,2H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol has a molecular weight of 470.17 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-pentadecafluoro-1-(3-methyloxiran-2-yl)nonan-1-ol is sourced from PubChem (CID 57105374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).