1,1-difluoro-1-isocyanato-4-methylpentane

C7H11F2NO — CID 105432009

IUPAC1,1-difluoro-1-isocyanato-4-methylpentane
SMILESCC(C)CCC(F)(F)N=C=O
InChIInChI=1S/C7H11F2NO/c1-6(2)3-4-7(8,9)10-5-11/h6H,3-4H2,1-2H3
InChIKeyVQSYGMUJFFFISM-UHFFFAOYSA-N
MW163.17 g/mol
LogP2.35
Rot. Bonds4

About 1,1-difluoro-1-isocyanato-4-methylpentane

1,1-difluoro-1-isocyanato-4-methylpentane (PubChem CID 105432009) has the molecular formula C7H11F2NO and a molecular weight of 163.17 g/mol. Its IUPAC name is 1,1-difluoro-1-isocyanato-4-methylpentane.

Molecular Properties

Compound Name1,1-difluoro-1-isocyanato-4-methylpentane
PubChem CID105432009
Molecular FormulaC7H11F2NO
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name1,1-difluoro-1-isocyanato-4-methylpentane
SMILESCC(C)CCC(F)(F)N=C=O
InChIInChI=1S/C7H11F2NO/c1-6(2)3-4-7(8,9)10-5-11/h6H,3-4H2,1-2H3
InChIKeyVQSYGMUJFFFISM-UHFFFAOYSA-N
XLogP2.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 52.35
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-isocyanato-4-methylpentane?
The IUPAC name of 1,1-difluoro-1-isocyanato-4-methylpentane (CID 105432009) is 1,1-difluoro-1-isocyanato-4-methylpentane.
What is the SMILES notation for 1,1-difluoro-1-isocyanato-4-methylpentane?
The canonical SMILES for 1,1-difluoro-1-isocyanato-4-methylpentane is CC(C)CCC(F)(F)N=C=O.
What is the InChIKey of 1,1-difluoro-1-isocyanato-4-methylpentane?
The InChIKey is VQSYGMUJFFFISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO/c1-6(2)3-4-7(8,9)10-5-11/h6H,3-4H2,1-2H3.
What are the key properties of 1,1-difluoro-1-isocyanato-4-methylpentane?
1,1-difluoro-1-isocyanato-4-methylpentane has a molecular weight of 163.17 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-isocyanato-4-methylpentane is sourced from PubChem (CID 105432009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).