6,6,6-trifluorohexyl dihydrogen phosphate

C6H12F3O4P — CID 87919212

IUPAC6,6,6-trifluorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCC(F)(F)F
InChIInChI=1S/C6H12F3O4P/c7-6(8,9)4-2-1-3-5-13-14(10,11)12/h1-5H2,(H2,10,11,12)
InChIKeyFRYMRBJLGKULBP-UHFFFAOYSA-N
MW236.13 g/mol
LogP2.22
Rot. Bonds6

About 6,6,6-trifluorohexyl dihydrogen phosphate

6,6,6-trifluorohexyl dihydrogen phosphate (PubChem CID 87919212) has the molecular formula C6H12F3O4P and a molecular weight of 236.13 g/mol. Its IUPAC name is 6,6,6-trifluorohexyl dihydrogen phosphate.

Molecular Properties

Compound Name6,6,6-trifluorohexyl dihydrogen phosphate
PubChem CID87919212
Molecular FormulaC6H12F3O4P
Molecular Weight236.13 g/mol
Exact Mass236.04
IUPAC Name6,6,6-trifluorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCC(F)(F)F
InChIInChI=1S/C6H12F3O4P/c7-6(8,9)4-2-1-3-5-13-14(10,11)12/h1-5H2,(H2,10,11,12)
InChIKeyFRYMRBJLGKULBP-UHFFFAOYSA-N
XLogP2.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate
CID 153322597
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
39-phosphonooxynonatriacontylphosphonic acid
CID 87684793
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
15-aminopentadecyl dihydrogen phosphate
CID 87683192
13-chlorotridecyl dihydrogen phosphate
CID 87684789
30-aminotriacontyl dihydrogen phosphate
CID 87681380

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluorohexyl dihydrogen phosphate?
The IUPAC name of 6,6,6-trifluorohexyl dihydrogen phosphate (CID 87919212) is 6,6,6-trifluorohexyl dihydrogen phosphate.
What is the SMILES notation for 6,6,6-trifluorohexyl dihydrogen phosphate?
The canonical SMILES for 6,6,6-trifluorohexyl dihydrogen phosphate is O=P(O)(O)OCCCCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluorohexyl dihydrogen phosphate?
The InChIKey is FRYMRBJLGKULBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3O4P/c7-6(8,9)4-2-1-3-5-13-14(10,11)12/h1-5H2,(H2,10,11,12).
What are the key properties of 6,6,6-trifluorohexyl dihydrogen phosphate?
6,6,6-trifluorohexyl dihydrogen phosphate has a molecular weight of 236.13 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluorohexyl dihydrogen phosphate is sourced from PubChem (CID 87919212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).