3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene

C8H4BrClFNO — CID 117415980

IUPAC3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Cl)c(F)c1Br
InChIInChI=1S/C8H4BrClFNO/c9-7-5(3-12-4-13)1-2-6(10)8(7)11/h1-2H,3H2
InChIKeyVSWFQAIVRPYYEF-UHFFFAOYSA-N
MW264.48 g/mol
LogP3.08
Rot. Bonds2

About 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene

3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene (PubChem CID 117415980) has the molecular formula C8H4BrClFNO and a molecular weight of 264.48 g/mol. Its IUPAC name is 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene
PubChem CID117415980
Molecular FormulaC8H4BrClFNO
Molecular Weight264.48 g/mol
Exact Mass262.91
IUPAC Name3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Cl)c(F)c1Br
InChIInChI=1S/C8H4BrClFNO/c9-7-5(3-12-4-13)1-2-6(10)8(7)11/h1-2H,3H2
InChIKeyVSWFQAIVRPYYEF-UHFFFAOYSA-N
XLogP3.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

4-Bromo-2-chloro-1-(isocyanatomethyl)benzene
CID 117369004
(2-Bromo-4-chlorophenyl)methanamine
CID 57794106
1-Chloro-2-fluoro-4-(isocyanatomethyl)benzene
CID 117280286
(2-Bromo-4-chloro-3-fluorophenyl)methanamine
CID 117349681
1-Bromo-5-chloro-3-fluoro-2-(nitrosomethyl)benzene
CID 124000098
3-Bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
CID 166055151
3-Bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
CID 166055222
1-Bromo-3-fluoro-2-(isocyanatomethyl)benzene
CID 83402383
(2-Bromo-4-chloro-6-fluorophenyl)methanamine
CID 84799307
N-[(2-bromo-4-chloro-6-fluorophenyl)methyl]hydroxylamine
CID 84804789
N-[(2-bromo-4-chloro-6-fluorophenyl)methyl]-N-methylhydroxylamine
CID 84808447
1-Chloro-4-[fluoro(isocyanato)methyl]benzene
CID 105441907

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene?
The IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene (CID 117415980) is 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene.
What is the SMILES notation for 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene?
The canonical SMILES for 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene is O=C=NCc1ccc(Cl)c(F)c1Br.
What is the InChIKey of 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene?
The InChIKey is VSWFQAIVRPYYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFNO/c9-7-5(3-12-4-13)1-2-6(10)8(7)11/h1-2H,3H2.
What are the key properties of 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene?
3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene has a molecular weight of 264.48 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene is sourced from PubChem (CID 117415980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).