1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane

C9H14F7O2P — CID 6420673

IUPAC1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane
SMILESCCP(=O)(OCC(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F7O2P/c1-4-19(17,18-5-6(2)3)9(15,16)7(10,11)8(12,13)14/h6H,4-5H2,1-3H3
InChIKeyKJBHBYJKALDOQV-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.75
Rot. Bonds6

About 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane

1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane (PubChem CID 6420673) has the molecular formula C9H14F7O2P and a molecular weight of 318.17 g/mol. Its IUPAC name is 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane.

Molecular Properties

Compound Name1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane
PubChem CID6420673
Molecular FormulaC9H14F7O2P
Molecular Weight318.17 g/mol
Exact Mass318.06
IUPAC Name1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane
SMILESCCP(=O)(OCC(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F7O2P/c1-4-19(17,18-5-6(2)3)9(15,16)7(10,11)8(12,13)14/h6H,4-5H2,1-3H3
InChIKeyKJBHBYJKALDOQV-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane?
The IUPAC name of 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane (CID 6420673) is 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane.
What is the SMILES notation for 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane?
The canonical SMILES for 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane is CCP(=O)(OCC(C)C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane?
The InChIKey is KJBHBYJKALDOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F7O2P/c1-4-19(17,18-5-6(2)3)9(15,16)7(10,11)8(12,13)14/h6H,4-5H2,1-3H3.
What are the key properties of 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane?
1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane has a molecular weight of 318.17 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(1,1,2,2,3,3,3-heptafluoropropyl)phosphoryl]oxy-2-methylpropane is sourced from PubChem (CID 6420673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).