2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate

C8H12F7O4P — CID 140877788

IUPAC2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate
SMILESCCCOP(=O)(OC)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F7O4P/c1-3-4-18-20(16,17-2)19-5-6(9,10)7(11,12)8(13,14)15/h3-5H2,1-2H3
InChIKeyGMQWPAABIZFILR-UHFFFAOYSA-N
MW336.14 g/mol
LogP4.02
Rot. Bonds8

About 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate

2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate (PubChem CID 140877788) has the molecular formula C8H12F7O4P and a molecular weight of 336.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate
PubChem CID140877788
Molecular FormulaC8H12F7O4P
Molecular Weight336.14 g/mol
Exact Mass336.04
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate
SMILESCCCOP(=O)(OC)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F7O4P/c1-3-4-18-20(16,17-2)19-5-6(9,10)7(11,12)8(13,14)15/h3-5H2,1-2H3
InChIKeyGMQWPAABIZFILR-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
CID 86232148
ethyl methyl 2,2,2-trifluoroethyl phosphate
CID 87424600
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate
CID 87919122
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
ethane;2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693760
bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate
CID 87338288
tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
CID 139789253
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate
CID 122463213
butyl hexadecyl methyl phosphate;trimethylazanium
CID 145097672
butyl 4-hydroxybutyl methyl phosphate
CID 71322599

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate (CID 140877788) is 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate is CCCOP(=O)(OC)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate?
The InChIKey is GMQWPAABIZFILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F7O4P/c1-3-4-18-20(16,17-2)19-5-6(9,10)7(11,12)8(13,14)15/h3-5H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate?
2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate has a molecular weight of 336.14 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate is sourced from PubChem (CID 140877788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).