1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate

C6H9F2O4P — CID 175386377

IUPAC1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate
SMILESC=CCC(C=C(F)F)OP(=O)(O)O
InChIInChI=1S/C6H9F2O4P/c1-2-3-5(4-6(7)8)12-13(9,10)11/h2,4-5H,1,3H2,(H2,9,10,11)
InChIKeyYBCMUCCQXCDGCE-UHFFFAOYSA-N
MW214.10 g/mol
LogP1.82
Rot. Bonds5

About 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate

1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate (PubChem CID 175386377) has the molecular formula C6H9F2O4P and a molecular weight of 214.10 g/mol. Its IUPAC name is 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate
PubChem CID175386377
Molecular FormulaC6H9F2O4P
Molecular Weight214.10 g/mol
Exact Mass214.02
IUPAC Name1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate
SMILESC=CCC(C=C(F)F)OP(=O)(O)O
InChIInChI=1S/C6H9F2O4P/c1-2-3-5(4-6(7)8)12-13(9,10)11/h2,4-5H,1,3H2,(H2,9,10,11)
InChIKeyYBCMUCCQXCDGCE-UHFFFAOYSA-N
XLogP1.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 51.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate?
The IUPAC name of 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate (CID 175386377) is 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate.
What is the SMILES notation for 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate?
The canonical SMILES for 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate is C=CCC(C=C(F)F)OP(=O)(O)O.
What is the InChIKey of 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate?
The InChIKey is YBCMUCCQXCDGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2O4P/c1-2-3-5(4-6(7)8)12-13(9,10)11/h2,4-5H,1,3H2,(H2,9,10,11).
What are the key properties of 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate?
1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate has a molecular weight of 214.10 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorohexa-1,5-dien-3-yl dihydrogen phosphate is sourced from PubChem (CID 175386377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).