4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide

C8H11F6O4P — CID 87919172

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide
SMILESO=P1(O)OCCCCC(C(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C8H11F6O4P/c9-7(10,11)6(8(12,13)14)5-3-1-2-4-17-19(15,16)18-5/h5-6H,1-4H2,(H,15,16)
InChIKeyIWWOBKHUENIKSQ-UHFFFAOYSA-N
MW316.13 g/mol
LogP3.41
Rot. Bonds1

About 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide

4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide (PubChem CID 87919172) has the molecular formula C8H11F6O4P and a molecular weight of 316.13 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide
PubChem CID87919172
Molecular FormulaC8H11F6O4P
Molecular Weight316.13 g/mol
Exact Mass316.03
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide
SMILESO=P1(O)OCCCCC(C(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C8H11F6O4P/c9-7(10,11)6(8(12,13)14)5-3-1-2-4-17-19(15,16)18-5/h5-6H,1-4H2,(H,15,16)
InChIKeyIWWOBKHUENIKSQ-UHFFFAOYSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide (CID 87919172) is 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide is O=P1(O)OCCCCC(C(C(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide?
The InChIKey is IWWOBKHUENIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6O4P/c9-7(10,11)6(8(12,13)14)5-3-1-2-4-17-19(15,16)18-5/h5-6H,1-4H2,(H,15,16).
What are the key properties of 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide?
4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide has a molecular weight of 316.13 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-hydroxy-1,3,2λ5-dioxaphosphocane 2-oxide is sourced from PubChem (CID 87919172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).