4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene

C10H8BrFINO — CID 58563022

IUPAC4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene
SMILESCC(CI)(N=C=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H8BrFINO/c1-10(5-13,14-6-15)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3
InChIKeyDFRGYNMJUFAKKC-UHFFFAOYSA-N
MW383.99 g/mol
LogP3.57
Rot. Bonds3

About 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene

4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene (PubChem CID 58563022) has the molecular formula C10H8BrFINO and a molecular weight of 383.99 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene
PubChem CID58563022
Molecular FormulaC10H8BrFINO
Molecular Weight383.99 g/mol
Exact Mass382.88
IUPAC Name4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene
SMILESCC(CI)(N=C=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H8BrFINO/c1-10(5-13,14-6-15)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3
InChIKeyDFRGYNMJUFAKKC-UHFFFAOYSA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.99
LogP ≤ 53.57
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'}

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Related Compounds

4-bromo-2-(4-bromo-2-methylpentan-2-yl)-1-fluorobenzene
CID 79739124
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene
CID 105453291
1-(5-bromo-2-fluorophenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839454
3-(5-bromo-2-fluorophenyl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839684
4-(5-bromo-2-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 79739119
2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062
1-azido-2-(5-bromo-2-fluorophenyl)propan-2-ol
CID 123611548
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
2-(5-bromo-2-fluorophenyl)-2-methyl-3-phenylpropan-1-amine
CID 117048225
2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
CID 82966921

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
The IUPAC name of 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene (CID 58563022) is 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene.
What is the SMILES notation for 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
The canonical SMILES for 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene is CC(CI)(N=C=O)c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
The InChIKey is DFRGYNMJUFAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFINO/c1-10(5-13,14-6-15)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene has a molecular weight of 383.99 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene is sourced from PubChem (CID 58563022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).