1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

C10H10F13O3P — CID 12731014

IUPAC1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCOP(=O)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13O3P/c1-3-25-27(24,26-4-2)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h3-4H2,1-2H3
InChIKeyQMNAFMXDSMIWLU-UHFFFAOYSA-N
MW456.14 g/mol
LogP5.95
Rot. Bonds9

About 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane

1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (PubChem CID 12731014) has the molecular formula C10H10F13O3P and a molecular weight of 456.14 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
PubChem CID12731014
Molecular FormulaC10H10F13O3P
Molecular Weight456.14 g/mol
Exact Mass456.02
IUPAC Name1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
SMILESCCOP(=O)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13O3P/c1-3-25-27(24,26-4-2)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h3-4H2,1-2H3
InChIKeyQMNAFMXDSMIWLU-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.14
LogP ≤ 55.95
H-Bond Donors ≤ 50
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

(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phosphonic acid diethyl ester
CID 11070933
Diethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonate
CID 12175336
Diethyl (3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphonate
CID 85888424
Ethyl hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate
CID 98463174
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate
CID 12175338
Triethoxy(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-lambda~5~-phosphane
CID 12732919
1-Diethoxyphosphoryl-1,1-difluorooctane
CID 10039613
1,1-Difluorohexylphosphonic acid diethyl ester
CID 10445215
1-Diethoxyphosphoryl-1,1-difluoro-3-iodohexane
CID 10452569
2-Diethoxyphosphoryl-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentane
CID 12152408
1-[Hexoxy(trifluoromethyl)phosphoryl]oxyhexane
CID 57407844
1-[Propoxy(trifluoromethyl)phosphoryl]oxypropane
CID 102450606

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The IUPAC name of 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane (CID 12731014) is 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The canonical SMILES for 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is CCOP(=O)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
The InChIKey is QMNAFMXDSMIWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F13O3P/c1-3-25-27(24,26-4-2)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane?
1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane has a molecular weight of 456.14 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane is sourced from PubChem (CID 12731014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).