(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate

C11H14F3O4P — CID 175304100

IUPAC(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
SMILESC#CCC(CC#C)CCC(OP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C11H14F3O4P/c1-3-5-9(6-4-2)7-8-10(11(12,13)14)18-19(15,16)17/h1-2,9-10H,5-8H2,(H2,15,16,17)
InChIKeyLNHPMEGMAJYLGJ-UHFFFAOYSA-N
MW298.20 g/mol
LogP2.47
Rot. Bonds7

About (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate

(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate (PubChem CID 175304100) has the molecular formula C11H14F3O4P and a molecular weight of 298.20 g/mol. Its IUPAC name is (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
PubChem CID175304100
Molecular FormulaC11H14F3O4P
Molecular Weight298.20 g/mol
Exact Mass298.06
IUPAC Name(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
SMILESC#CCC(CC#C)CCC(OP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C11H14F3O4P/c1-3-5-9(6-4-2)7-8-10(11(12,13)14)18-19(15,16)17/h1-2,9-10H,5-8H2,(H2,15,16,17)
InChIKeyLNHPMEGMAJYLGJ-UHFFFAOYSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-ynylhex-5-ynyl dihydrogen phosphate
CID 121482602
fluoro(1,1,1-trifluoropentan-2-yloxy)phosphinic acid
CID 87128014
1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol
CID 103312677
1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
CID 87107506
bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate
CID 163686133
1,1,1,4,4,5,5,7,7,7-decafluoroheptan-3-yl dihydrogen phosphate
CID 118676581
tris(hepta-1,6-diyn-4-yl) phosphate
CID 121482572
2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)
CID 174176284
(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate
CID 175353293
2,2-dimethylheptan-3-yl dihydrogen phosphate
CID 151613956
chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid
CID 88762023
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate?
The IUPAC name of (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate (CID 175304100) is (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate?
The canonical SMILES for (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate is C#CCC(CC#C)CCC(OP(=O)(O)O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate?
The InChIKey is LNHPMEGMAJYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3O4P/c1-3-5-9(6-4-2)7-8-10(11(12,13)14)18-19(15,16)17/h1-2,9-10H,5-8H2,(H2,15,16,17).
What are the key properties of (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate?
(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate has a molecular weight of 298.20 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate is sourced from PubChem (CID 175304100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).