4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide

C7H9F6O4P — CID 87919069

IUPAC4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESCC(C)C1(F)OP(=O)(O)OC(F)(F)C(F)(F)C1F
InChIInChI=1S/C7H9F6O4P/c1-3(2)5(9)4(8)6(10,11)7(12,13)17-18(14,15)16-5/h3-4H,1-2H3,(H,14,15)
InChIKeyIDBDQNAXAQUKOQ-UHFFFAOYSA-N
MW302.11 g/mol
LogP3.02
Rot. Bonds1

About 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide

4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide (PubChem CID 87919069) has the molecular formula C7H9F6O4P and a molecular weight of 302.11 g/mol. Its IUPAC name is 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide.

Molecular Properties

Compound Name4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide
PubChem CID87919069
Molecular FormulaC7H9F6O4P
Molecular Weight302.11 g/mol
Exact Mass302.01
IUPAC Name4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESCC(C)C1(F)OP(=O)(O)OC(F)(F)C(F)(F)C1F
InChIInChI=1S/C7H9F6O4P/c1-3(2)5(9)4(8)6(10,11)7(12,13)17-18(14,15)16-5/h3-4H,1-2H3,(H,14,15)
InChIKeyIDBDQNAXAQUKOQ-UHFFFAOYSA-N
XLogP3.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 154509022
2,2,3,3,4,5,5,6,6-nonafluorooxane
CID 73057419
methanol;2,4,6-trihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 174239066
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propan-2-yl 3,3-difluorocyclobutane-1-carboxylate
CID 131200165
(3R,6S)-2,3,4,6-tetrafluoro-1,4-di(propan-2-yl)piperidine
CID 174284621
2-hydroxy-4-propan-2-yl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 20528587
1-(3,3-difluorocyclobutyl)-2-methylpropan-1-one
CID 58812212
propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate
CID 77223316
dimethylsilane;1,1,2-trifluorocyclopropane
CID 175494643
1,1-difluoroethane;sulfurochloridic acid
CID 161235804
trans-(1R,2S)-1-methyl-2-propan-2-ylcyclopropane-1-carboxamide
CID 163545109

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide?
The IUPAC name of 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide (CID 87919069) is 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide.
What is the SMILES notation for 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide?
The canonical SMILES for 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide is CC(C)C1(F)OP(=O)(O)OC(F)(F)C(F)(F)C1F.
What is the InChIKey of 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide?
The InChIKey is IDBDQNAXAQUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F6O4P/c1-3(2)5(9)4(8)6(10,11)7(12,13)17-18(14,15)16-5/h3-4H,1-2H3,(H,14,15).
What are the key properties of 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide?
4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide has a molecular weight of 302.11 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,7-hexafluoro-2-hydroxy-7-propan-2-yl-1,3,2λ5-dioxaphosphepane 2-oxide is sourced from PubChem (CID 87919069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).