[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate

C6H2F13O4P — CID 87127911

IUPAC[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F13O4P/c7-2(8,5(14,15)16)1(4(11,12)13,23-24(20,21)22)3(9,10)6(17,18)19/h(H2,20,21,22)
InChIKeyROJFXIAWYMXLJD-UHFFFAOYSA-N
MW416.03 g/mol
LogP3.79
Rot. Bonds4

About [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate

[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate (PubChem CID 87127911) has the molecular formula C6H2F13O4P and a molecular weight of 416.03 g/mol. Its IUPAC name is [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
PubChem CID87127911
Molecular FormulaC6H2F13O4P
Molecular Weight416.03 g/mol
Exact Mass415.95
IUPAC Name[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F13O4P/c7-2(8,5(14,15)16)1(4(11,12)13,23-24(20,21)22)3(9,10)6(17,18)19/h(H2,20,21,22)
InChIKeyROJFXIAWYMXLJD-UHFFFAOYSA-N
XLogP3.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 53.79
H-Bond Donors ≤ 52
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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Related Compounds

(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
trifluoromethyl dihydrogen phosphate
CID 23129820
[2,2,3,3,3-pentafluoro-1,1-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637334
[bromo(difluoro)methyl] dihydrogen phosphate
CID 141394885
1,1,2,2,3,3,6,6,6-nonafluorohexyl dihydrogen phosphate
CID 87764854
1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid
CID 87154822
1,1,1,2,2,2-hexafluoroethane;phosphoric acid
CID 159148142
(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
CID 87919185
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107
[1,1,2,2,3-pentafluoro-3,3-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637332
methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid
CID 159511101
1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate
CID 87764852

Frequently Asked Questions

What is the IUPAC name of [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate?
The IUPAC name of [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate (CID 87127911) is [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate?
The canonical SMILES for [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate is O=P(O)(O)OC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate?
The InChIKey is ROJFXIAWYMXLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F13O4P/c7-2(8,5(14,15)16)1(4(11,12)13,23-24(20,21)22)3(9,10)6(17,18)19/h(H2,20,21,22).
What are the key properties of [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate?
[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate has a molecular weight of 416.03 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 87127911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).