1,1-difluoro-1-isocyanato-2-methoxyethane

C4H5F2NO2 — CID 117273778

IUPAC1,1-difluoro-1-isocyanato-2-methoxyethane
SMILESCOCC(F)(F)N=C=O
InChIInChI=1S/C4H5F2NO2/c1-9-2-4(5,6)7-3-8/h2H2,1H3
InChIKeyGRRISSFGXIXPGH-UHFFFAOYSA-N
MW137.09 g/mol
LogP0.56
Rot. Bonds3

About 1,1-difluoro-1-isocyanato-2-methoxyethane

1,1-difluoro-1-isocyanato-2-methoxyethane (PubChem CID 117273778) has the molecular formula C4H5F2NO2 and a molecular weight of 137.09 g/mol. Its IUPAC name is 1,1-difluoro-1-isocyanato-2-methoxyethane.

Molecular Properties

Compound Name1,1-difluoro-1-isocyanato-2-methoxyethane
PubChem CID117273778
Molecular FormulaC4H5F2NO2
Molecular Weight137.09 g/mol
Exact Mass137.03
IUPAC Name1,1-difluoro-1-isocyanato-2-methoxyethane
SMILESCOCC(F)(F)N=C=O
InChIInChI=1S/C4H5F2NO2/c1-9-2-4(5,6)7-3-8/h2H2,1H3
InChIKeyGRRISSFGXIXPGH-UHFFFAOYSA-N
XLogP0.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trifluoro-1-isocyanatoethane
CID 87096803
1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
CID 87981887
1,1-difluoro-1-isocyanato-4-methylpentane
CID 105432009
1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
CID 105450438
1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane
CID 15880717
1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene
CID 105450437
1,1-difluoro-2-isocyanato-2-methylpropane
CID 84762408
(2R)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol
CID 94475320
1,1,1,2,2-pentafluoro-3-methoxypropane
CID 2776015
ethane;2-fluoro-1-methoxy-2-methylpropane
CID 176980153
(Z)-1-isocyanato-4-methoxybut-2-ene
CID 117268152
1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane
CID 84775073

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-isocyanato-2-methoxyethane?
The IUPAC name of 1,1-difluoro-1-isocyanato-2-methoxyethane (CID 117273778) is 1,1-difluoro-1-isocyanato-2-methoxyethane.
What is the SMILES notation for 1,1-difluoro-1-isocyanato-2-methoxyethane?
The canonical SMILES for 1,1-difluoro-1-isocyanato-2-methoxyethane is COCC(F)(F)N=C=O.
What is the InChIKey of 1,1-difluoro-1-isocyanato-2-methoxyethane?
The InChIKey is GRRISSFGXIXPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO2/c1-9-2-4(5,6)7-3-8/h2H2,1H3.
What are the key properties of 1,1-difluoro-1-isocyanato-2-methoxyethane?
1,1-difluoro-1-isocyanato-2-methoxyethane has a molecular weight of 137.09 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-isocyanato-2-methoxyethane is sourced from PubChem (CID 117273778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).