4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C9H13F2NO4 — CID 88739421

IUPAC4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OC(C(F)F)C(N=C=O)C(=O)O
InChIInChI=1S/C9H13F2NO4/c1-9(2,3)16-6(7(10)11)5(8(14)15)12-4-13/h5-7H,1-3H3,(H,14,15)
InChIKeyFNDZLQWSNLJADI-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.22
Rot. Bonds5

About 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid

4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 88739421) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID88739421
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OC(C(F)F)C(N=C=O)C(=O)O
InChIInChI=1S/C9H13F2NO4/c1-9(2,3)16-6(7(10)11)5(8(14)15)12-4-13/h5-7H,1-3H3,(H,14,15)
InChIKeyFNDZLQWSNLJADI-UHFFFAOYSA-N
XLogP1.22
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 88739421) is 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OC(C(F)F)C(N=C=O)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is FNDZLQWSNLJADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-9(2,3)16-6(7(10)11)5(8(14)15)12-4-13/h5-7H,1-3H3,(H,14,15).
What are the key properties of 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 237.20 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 88739421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).