4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate

C8H12F3O4P — CID 175346982

IUPAC4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate
SMILESC=CCC(F)(F)C(F)(CC=C)OP(=O)(O)O
InChIInChI=1S/C8H12F3O4P/c1-3-5-7(9,10)8(11,6-4-2)15-16(12,13)14/h3-4H,1-2,5-6H2,(H2,12,13,14)
InChIKeyNKCADWICQSEESD-UHFFFAOYSA-N
MW260.15 g/mol
LogP2.55
Rot. Bonds7

About 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate

4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate (PubChem CID 175346982) has the molecular formula C8H12F3O4P and a molecular weight of 260.15 g/mol. Its IUPAC name is 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate.

Molecular Properties

Compound Name4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate
PubChem CID175346982
Molecular FormulaC8H12F3O4P
Molecular Weight260.15 g/mol
Exact Mass260.04
IUPAC Name4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate
SMILESC=CCC(F)(F)C(F)(CC=C)OP(=O)(O)O
InChIInChI=1S/C8H12F3O4P/c1-3-5-7(9,10)8(11,6-4-2)15-16(12,13)14/h3-4H,1-2,5-6H2,(H2,12,13,14)
InChIKeyNKCADWICQSEESD-UHFFFAOYSA-N
XLogP2.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5,5-trifluoroocta-1,7-dien-4-yl 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

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate?
The IUPAC name of 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate (CID 175346982) is 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate.
What is the SMILES notation for 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate?
The canonical SMILES for 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate is C=CCC(F)(F)C(F)(CC=C)OP(=O)(O)O.
What is the InChIKey of 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate?
The InChIKey is NKCADWICQSEESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3O4P/c1-3-5-7(9,10)8(11,6-4-2)15-16(12,13)14/h3-4H,1-2,5-6H2,(H2,12,13,14).
What are the key properties of 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate?
4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate has a molecular weight of 260.15 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluoroocta-1,7-dien-4-yl dihydrogen phosphate is sourced from PubChem (CID 175346982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).