4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene

C9H7BrFNO — CID 71755912

IUPAC4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1ccc(Br)cc1F
InChIInChI=1S/C9H7BrFNO/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKeyVCBICGUUADFYNQ-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.47
Rot. Bonds3

About 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene

4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene (PubChem CID 71755912) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene
PubChem CID71755912
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene
SMILESO=C=NCCc1ccc(Br)cc1F
InChIInChI=1S/C9H7BrFNO/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
InChIKeyVCBICGUUADFYNQ-UHFFFAOYSA-N
XLogP2.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.47
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 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene (CID 71755912) is 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene is O=C=NCCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene?
The InChIKey is VCBICGUUADFYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2.
What are the key properties of 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene?
4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene has a molecular weight of 244.06 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 71755912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).