1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene

C11H11F2NO — CID 84781493

IUPAC1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene
SMILESCC(C)(F)C(N=C=O)c1ccc(F)cc1
InChIInChI=1S/C11H11F2NO/c1-11(2,13)10(14-7-15)8-3-5-9(12)6-4-8/h3-6,10H,1-2H3
InChIKeyLQRAFWISYKLECI-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.95
Rot. Bonds3

About 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene

1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene (PubChem CID 84781493) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene
PubChem CID84781493
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene
SMILESCC(C)(F)C(N=C=O)c1ccc(F)cc1
InChIInChI=1S/C11H11F2NO/c1-11(2,13)10(14-7-15)8-3-5-9(12)6-4-8/h3-6,10H,1-2H3
InChIKeyLQRAFWISYKLECI-UHFFFAOYSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.95
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 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene?
The IUPAC name of 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene (CID 84781493) is 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene.
What is the SMILES notation for 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene?
The canonical SMILES for 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene is CC(C)(F)C(N=C=O)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene?
The InChIKey is LQRAFWISYKLECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-11(2,13)10(14-7-15)8-3-5-9(12)6-4-8/h3-6,10H,1-2H3.
What are the key properties of 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene?
1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene has a molecular weight of 211.21 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene is sourced from PubChem (CID 84781493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).