4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene

C12H10BrFINO — CID 86651219

IUPAC4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene
SMILESO=C=NC(CI)(c1cc(Br)ccc1F)C1CC1
InChIInChI=1S/C12H10BrFINO/c13-9-3-4-11(14)10(5-9)12(6-15,16-7-17)8-1-2-8/h3-5,8H,1-2,6H2
InChIKeyFOKXMHZQRXCMGO-UHFFFAOYSA-N
MW410.02 g/mol
LogP3.96
Rot. Bonds4

About 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene

4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene (PubChem CID 86651219) has the molecular formula C12H10BrFINO and a molecular weight of 410.02 g/mol. Its IUPAC name is 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene
PubChem CID86651219
Molecular FormulaC12H10BrFINO
Molecular Weight410.02 g/mol
Exact Mass408.90
IUPAC Name4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene
SMILESO=C=NC(CI)(c1cc(Br)ccc1F)C1CC1
InChIInChI=1S/C12H10BrFINO/c13-9-3-4-11(14)10(5-9)12(6-15,16-7-17)8-1-2-8/h3-5,8H,1-2,6H2
InChIKeyFOKXMHZQRXCMGO-UHFFFAOYSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.02
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene (CID 86651219) is 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene is O=C=NC(CI)(c1cc(Br)ccc1F)C1CC1.
What is the InChIKey of 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene?
The InChIKey is FOKXMHZQRXCMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFINO/c13-9-3-4-11(14)10(5-9)12(6-15,16-7-17)8-1-2-8/h3-5,8H,1-2,6H2.
What are the key properties of 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene?
4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene has a molecular weight of 410.02 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanatoethyl)-1-fluorobenzene is sourced from PubChem (CID 86651219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).