1-difluorophosphoryloxy-2-isocyanatoethane

C3H4F2NO3P — CID 170418364

IUPAC1-difluorophosphoryloxy-2-isocyanatoethane
SMILESO=C=NCCOP(=O)(F)F
InChIInChI=1S/C3H4F2NO3P/c4-10(5,8)9-2-1-6-3-7/h1-2H2
InChIKeyOYJZRBYNIYSZSN-UHFFFAOYSA-N
MW171.04 g/mol
LogP1.39
Rot. Bonds4

About 1-difluorophosphoryloxy-2-isocyanatoethane

1-difluorophosphoryloxy-2-isocyanatoethane (PubChem CID 170418364) has the molecular formula C3H4F2NO3P and a molecular weight of 171.04 g/mol. Its IUPAC name is 1-difluorophosphoryloxy-2-isocyanatoethane.

Molecular Properties

Compound Name1-difluorophosphoryloxy-2-isocyanatoethane
PubChem CID170418364
Molecular FormulaC3H4F2NO3P
Molecular Weight171.04 g/mol
Exact Mass170.99
IUPAC Name1-difluorophosphoryloxy-2-isocyanatoethane
SMILESO=C=NCCOP(=O)(F)F
InChIInChI=1S/C3H4F2NO3P/c4-10(5,8)9-2-1-6-3-7/h1-2H2
InChIKeyOYJZRBYNIYSZSN-UHFFFAOYSA-N
XLogP1.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.04
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-difluorophosphoryloxy-2-isocyanatoethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(difluorophosphoryloxy)ethane
CID 139386981
isocyanato-tris(2-isocyanatoethoxy)silane
CID 154104954
1,3-bis(difluorophosphoryloxy)propane
CID 139386982
1-isocyanato-2-sulfanyloxyethane
CID 150792166
25-isocyanatopentacosyl dihydrogen phosphate
CID 87681841
27-isocyanatoheptacosyl dihydrogen phosphate
CID 87686114
19-isocyanatononadecyl dihydrogen phosphate
CID 87681866
34-isocyanatotetratriacontyl dihydrogen phosphate
CID 87682283
2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate
CID 87424688
1-diethoxyphosphoryl-2-isocyanatoethane
CID 86222303
2-isocyanatoethoxy(dimethyl)silane
CID 123737598
1,2-diisocyanatoethane;hydrazine
CID 155127889

Frequently Asked Questions

What is the IUPAC name of 1-difluorophosphoryloxy-2-isocyanatoethane?
The IUPAC name of 1-difluorophosphoryloxy-2-isocyanatoethane (CID 170418364) is 1-difluorophosphoryloxy-2-isocyanatoethane.
What is the SMILES notation for 1-difluorophosphoryloxy-2-isocyanatoethane?
The canonical SMILES for 1-difluorophosphoryloxy-2-isocyanatoethane is O=C=NCCOP(=O)(F)F.
What is the InChIKey of 1-difluorophosphoryloxy-2-isocyanatoethane?
The InChIKey is OYJZRBYNIYSZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2NO3P/c4-10(5,8)9-2-1-6-3-7/h1-2H2.
What are the key properties of 1-difluorophosphoryloxy-2-isocyanatoethane?
1-difluorophosphoryloxy-2-isocyanatoethane has a molecular weight of 171.04 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-difluorophosphoryloxy-2-isocyanatoethane is sourced from PubChem (CID 170418364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).