3,3,3-trifluoropropyl phosphate

C3H4F3O4P-2 — CID 58544431

IUPAC3,3,3-trifluoropropyl phosphate
SMILESO=P([O-])([O-])OCCC(F)(F)F
InChIInChI=1S/C3H6F3O4P/c4-3(5,6)1-2-10-11(7,8)9/h1-2H2,(H2,7,8,9)/p-2
InChIKeyJRFGITQZJDGRPA-UHFFFAOYSA-L
MW192.03 g/mol
LogP-0.22
Rot. Bonds3

About 3,3,3-trifluoropropyl phosphate

3,3,3-trifluoropropyl phosphate (PubChem CID 58544431) has the molecular formula C3H4F3O4P-2 and a molecular weight of 192.03 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl phosphate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl phosphate
PubChem CID58544431
Molecular FormulaC3H4F3O4P-2
Molecular Weight192.03 g/mol
Exact Mass191.98
IUPAC Name3,3,3-trifluoropropyl phosphate
SMILESO=P([O-])([O-])OCCC(F)(F)F
InChIInChI=1S/C3H6F3O4P/c4-3(5,6)1-2-10-11(7,8)9/h1-2H2,(H2,7,8,9)/p-2
InChIKeyJRFGITQZJDGRPA-UHFFFAOYSA-L
XLogP-0.22
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.03
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl phosphate?
The IUPAC name of 3,3,3-trifluoropropyl phosphate (CID 58544431) is 3,3,3-trifluoropropyl phosphate.
What is the SMILES notation for 3,3,3-trifluoropropyl phosphate?
The canonical SMILES for 3,3,3-trifluoropropyl phosphate is O=P([O-])([O-])OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl phosphate?
The InChIKey is JRFGITQZJDGRPA-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6F3O4P/c4-3(5,6)1-2-10-11(7,8)9/h1-2H2,(H2,7,8,9)/p-2.
What are the key properties of 3,3,3-trifluoropropyl phosphate?
3,3,3-trifluoropropyl phosphate has a molecular weight of 192.03 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl phosphate is sourced from PubChem (CID 58544431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).