2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate

C4H4F7O4P — CID 138396490

IUPAC2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F7O4P/c5-2(6,1-15-16(12,13)14)3(7,8)4(9,10)11/h1H2,(H2,12,13,14)
InChIKeyHNXRUJNJBSQJJX-UHFFFAOYSA-N
MW280.03 g/mol
LogP1.93
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate

2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate (PubChem CID 138396490) has the molecular formula C4H4F7O4P and a molecular weight of 280.03 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate
PubChem CID138396490
Molecular FormulaC4H4F7O4P
Molecular Weight280.03 g/mol
Exact Mass279.97
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F7O4P/c5-2(6,1-15-16(12,13)14)3(7,8)4(9,10)11/h1H2,(H2,12,13,14)
InChIKeyHNXRUJNJBSQJJX-UHFFFAOYSA-N
XLogP1.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.03
LogP ≤ 51.93
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'}

Analyze 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tris(2,2,2-Trifluoroethyl) phosphate
CID 303454
Poly(difluoromethylene), alpha-fluoro-omega-(2-(phosphonooxy)ethyl)-
CID 171655
3,3,4,4,5,5,6,6,6-Nonafluorohexyl dihydrogen phosphate
CID 101511824
Bis(3,3,3-trifluoropropyl) hydrogen phosphate
CID 171653
Tris(1H,1H-heptafluorobutyl)phosphate
CID 2778036
bis((Perfluoropropyl)methyl) phosphorochloridoate
CID 12489685
2,2,3,3-Tetrafluoropropyl Dihydrogen Phosphate
CID 14027070
2,2,3,3,4,4,5,5-Octafluoropentyl dihydrogen phosphate
CID 14027071
Bis(2,2,2-trifluoroethyl) Phosphite
CID 6386648
2,2,3,3,4,4,4-Heptafluorobutyl hydrogen phosphate
CID 138396489
2,2,2-Trifluoroethyl phosphate
CID 151044
Bis(2,2,2-trifluoroethyl)phosphoric acid
CID 4421775

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate (CID 138396490) is 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate is O=P(O)(O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate?
The InChIKey is HNXRUJNJBSQJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F7O4P/c5-2(6,1-15-16(12,13)14)3(7,8)4(9,10)11/h1H2,(H2,12,13,14).
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate?
2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate has a molecular weight of 280.03 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl dihydrogen phosphate is sourced from PubChem (CID 138396490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).