1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate

C7H11F2O4P — CID 175351933

IUPAC1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate
SMILESC=CCC(CC=C(F)F)OP(=O)(O)O
InChIInChI=1S/C7H11F2O4P/c1-2-3-6(4-5-7(8)9)13-14(10,11)12/h2,5-6H,1,3-4H2,(H2,10,11,12)
InChIKeySSWOSPSSXLPXQV-UHFFFAOYSA-N
MW228.13 g/mol
LogP2.21
Rot. Bonds6

About 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate

1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate (PubChem CID 175351933) has the molecular formula C7H11F2O4P and a molecular weight of 228.13 g/mol. Its IUPAC name is 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate
PubChem CID175351933
Molecular FormulaC7H11F2O4P
Molecular Weight228.13 g/mol
Exact Mass228.04
IUPAC Name1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate
SMILESC=CCC(CC=C(F)F)OP(=O)(O)O
InChIInChI=1S/C7H11F2O4P/c1-2-3-6(4-5-7(8)9)13-14(10,11)12/h2,5-6H,1,3-4H2,(H2,10,11,12)
InChIKeySSWOSPSSXLPXQV-UHFFFAOYSA-N
XLogP2.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 52.21
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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Related Compounds

Fluoro(1,1,1-trifluoropent-4-en-2-yloxy)phosphinic acid
CID 87221887
Tris(3-fluoropent-4-en-2-yl) phosphate
CID 87515169
3-Fluoropent-4-en-2-yl dihydrogen phosphate
CID 87515172
Ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphinic acid
CID 87623808
Methyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphinic acid
CID 117902483
4-Difluorophosphoryloxyhepta-1,6-diene
CID 166519674
1,1,1-Trifluorobut-3-en-2-yl dihydrogen phosphate
CID 169742891
5,5,5-Trifluoropent-1-enyl dihydrogen phosphate
CID 175154770
4,5,5-Trifluoroocta-1,7-dien-4-yl dihydrogen phosphate
CID 175346982
1,1-Difluoropenta-1,4-dien-3-yl dihydrogen phosphate
CID 175351929
1,1-Difluorohexa-1,5-dien-3-yl dihydrogen phosphate
CID 175386377
2,2,2-Trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphinic acid
CID 175706393

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate?
The IUPAC name of 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate (CID 175351933) is 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate.
What is the SMILES notation for 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate?
The canonical SMILES for 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate is C=CCC(CC=C(F)F)OP(=O)(O)O.
What is the InChIKey of 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate?
The InChIKey is SSWOSPSSXLPXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2O4P/c1-2-3-6(4-5-7(8)9)13-14(10,11)12/h2,5-6H,1,3-4H2,(H2,10,11,12).
What are the key properties of 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate?
1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate has a molecular weight of 228.13 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorohepta-1,6-dien-4-yl dihydrogen phosphate is sourced from PubChem (CID 175351933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).