[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate

C10H17F6O4P — CID 153322597

IUPAC[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C10H17F6O4P/c11-9(12,13)6-8(7-10(14,15)16)4-2-1-3-5-20-21(17,18)19/h8H,1-7H2,(H2,17,18,19)
InChIKeyBANCUBSVRPCINB-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.18
Rot. Bonds9

About [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate

[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate (PubChem CID 153322597) has the molecular formula C10H17F6O4P and a molecular weight of 346.20 g/mol. Its IUPAC name is [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate.

Molecular Properties

Compound Name[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate
PubChem CID153322597
Molecular FormulaC10H17F6O4P
Molecular Weight346.20 g/mol
Exact Mass346.08
IUPAC Name[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C10H17F6O4P/c11-9(12,13)6-8(7-10(14,15)16)4-2-1-3-5-20-21(17,18)19/h8H,1-7H2,(H2,17,18,19)
InChIKeyBANCUBSVRPCINB-UHFFFAOYSA-N
XLogP4.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.18
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

6,6,6-trifluorohexyl dihydrogen phosphate
CID 87919212
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
5-aminohexyl dihydrogen phosphate
CID 18767611
7-methyldecyl dihydrogen phosphate
CID 19881894
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
39-phosphonooxynonatriacontylphosphonic acid
CID 87684793
13-chlorotridecyl dihydrogen phosphate
CID 87684789

Frequently Asked Questions

What is the IUPAC name of [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate?
The IUPAC name of [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate (CID 153322597) is [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate.
What is the SMILES notation for [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate?
The canonical SMILES for [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate is O=P(O)(O)OCCCCCC(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate?
The InChIKey is BANCUBSVRPCINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6O4P/c11-9(12,13)6-8(7-10(14,15)16)4-2-1-3-5-20-21(17,18)19/h8H,1-7H2,(H2,17,18,19).
What are the key properties of [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate?
[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate has a molecular weight of 346.20 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate is sourced from PubChem (CID 153322597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).