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

C12H10BrFINO — CID 87219104

IUPAC4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene
SMILESO=C=NC(I)(Cc1cc(Br)ccc1F)C1CC1
InChIInChI=1S/C12H10BrFINO/c13-10-3-4-11(14)8(5-10)6-12(15,16-7-17)9-1-2-9/h3-5,9H,1-2,6H2
InChIKeyKAEYMZOBKPCUFR-UHFFFAOYSA-N
MW410.02 g/mol
LogP4.01
Rot. Bonds4

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

4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene (PubChem CID 87219104) has the molecular formula C12H10BrFINO and a molecular weight of 410.02 g/mol. Its IUPAC name is 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene
PubChem CID87219104
Molecular FormulaC12H10BrFINO
Molecular Weight410.02 g/mol
Exact Mass408.90
IUPAC Name4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene
SMILESO=C=NC(I)(Cc1cc(Br)ccc1F)C1CC1
InChIInChI=1S/C12H10BrFINO/c13-10-3-4-11(14)8(5-10)6-12(15,16-7-17)9-1-2-9/h3-5,9H,1-2,6H2
InChIKeyKAEYMZOBKPCUFR-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene (CID 87219104) is 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene is O=C=NC(I)(Cc1cc(Br)ccc1F)C1CC1.
What is the InChIKey of 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene?
The InChIKey is KAEYMZOBKPCUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFINO/c13-10-3-4-11(14)8(5-10)6-12(15,16-7-17)9-1-2-9/h3-5,9H,1-2,6H2.
What are the key properties of 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene?
4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene has a molecular weight of 410.02 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene is sourced from PubChem (CID 87219104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).