1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene

C11H11F2NO — CID 146184871

IUPAC1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene
SMILESCCC[C@@H](N=C=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO/c1-2-3-11(14-7-15)8-4-5-9(12)10(13)6-8/h4-6,11H,2-3H2,1H3/t11-/m1/s1
InChIKeyVPHITXLDCQZAPT-LLVKDONJSA-N
MW211.21 g/mol
LogP3.14
Rot. Bonds4

About 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene

1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene (PubChem CID 146184871) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene
PubChem CID146184871
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene
SMILESCCC[C@@H](N=C=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO/c1-2-3-11(14-7-15)8-4-5-9(12)10(13)6-8/h4-6,11H,2-3H2,1H3/t11-/m1/s1
InChIKeyVPHITXLDCQZAPT-LLVKDONJSA-N
XLogP3.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 53.14
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 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene?
The IUPAC name of 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene (CID 146184871) is 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene is CCC[C@@H](N=C=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene?
The InChIKey is VPHITXLDCQZAPT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-2-3-11(14-7-15)8-4-5-9(12)10(13)6-8/h4-6,11H,2-3H2,1H3/t11-/m1/s1.
What are the key properties of 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene?
1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene has a molecular weight of 211.21 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[(1R)-1-isocyanatobutyl]benzene is sourced from PubChem (CID 146184871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).