3-fluoro-1-isocyanato-3-methylbutane

C6H10FNO — CID 84762303

IUPAC3-fluoro-1-isocyanato-3-methylbutane
SMILESCC(C)(F)CCN=C=O
InChIInChI=1S/C6H10FNO/c1-6(2,7)3-4-8-5-9/h3-4H2,1-2H3
InChIKeyMADYMSMTUJPHOE-UHFFFAOYSA-N
MW131.15 g/mol
LogP1.46
Rot. Bonds3

About 3-fluoro-1-isocyanato-3-methylbutane

3-fluoro-1-isocyanato-3-methylbutane (PubChem CID 84762303) has the molecular formula C6H10FNO and a molecular weight of 131.15 g/mol. Its IUPAC name is 3-fluoro-1-isocyanato-3-methylbutane.

Molecular Properties

Compound Name3-fluoro-1-isocyanato-3-methylbutane
PubChem CID84762303
Molecular FormulaC6H10FNO
Molecular Weight131.15 g/mol
Exact Mass131.07
IUPAC Name3-fluoro-1-isocyanato-3-methylbutane
SMILESCC(C)(F)CCN=C=O
InChIInChI=1S/C6H10FNO/c1-6(2,7)3-4-8-5-9/h3-4H2,1-2H3
InChIKeyMADYMSMTUJPHOE-UHFFFAOYSA-N
XLogP1.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-fluoro-1-isocyanato-3-methylbutane?
The IUPAC name of 3-fluoro-1-isocyanato-3-methylbutane (CID 84762303) is 3-fluoro-1-isocyanato-3-methylbutane.
What is the SMILES notation for 3-fluoro-1-isocyanato-3-methylbutane?
The canonical SMILES for 3-fluoro-1-isocyanato-3-methylbutane is CC(C)(F)CCN=C=O.
What is the InChIKey of 3-fluoro-1-isocyanato-3-methylbutane?
The InChIKey is MADYMSMTUJPHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO/c1-6(2,7)3-4-8-5-9/h3-4H2,1-2H3.
What are the key properties of 3-fluoro-1-isocyanato-3-methylbutane?
3-fluoro-1-isocyanato-3-methylbutane has a molecular weight of 131.15 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-isocyanato-3-methylbutane is sourced from PubChem (CID 84762303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).