phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene

C4H5F3NO4P — CID 175268054

IUPACphosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene
SMILESO=C=NC=CC(F)(F)F.OP(O)O
InChIInChI=1S/C4H2F3NO.H3O3P/c5-4(6,7)1-2-8-3-9;1-4(2)3/h1-2H;1-3H
InChIKeyBXIQOSWRFHINHF-UHFFFAOYSA-N
MW219.06 g/mol
LogP0.59
Rot. Bonds1

About phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene

phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene (PubChem CID 175268054) has the molecular formula C4H5F3NO4P and a molecular weight of 219.06 g/mol. Its IUPAC name is phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene.

Molecular Properties

Compound Namephosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene
PubChem CID175268054
Molecular FormulaC4H5F3NO4P
Molecular Weight219.06 g/mol
Exact Mass218.99
IUPAC Namephosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene
SMILESO=C=NC=CC(F)(F)F.OP(O)O
InChIInChI=1S/C4H2F3NO.H3O3P/c5-4(6,7)1-2-8-3-9;1-4(2)3/h1-2H;1-3H
InChIKeyBXIQOSWRFHINHF-UHFFFAOYSA-N
XLogP0.59
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.06
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene?
The IUPAC name of phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene (CID 175268054) is phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene.
What is the SMILES notation for phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene?
The canonical SMILES for phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene is O=C=NC=CC(F)(F)F.OP(O)O.
What is the InChIKey of phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene?
The InChIKey is BXIQOSWRFHINHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3NO.H3O3P/c5-4(6,7)1-2-8-3-9;1-4(2)3/h1-2H;1-3H.
What are the key properties of phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene?
phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene has a molecular weight of 219.06 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphorous acid;3,3,3-trifluoro-1-isocyanatoprop-1-ene is sourced from PubChem (CID 175268054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).