1-bromo-4-chloro-2-fluoro-3-isocyanobenzene

C7H2BrClFN — CID 171405461

IUPAC1-bromo-4-chloro-2-fluoro-3-isocyanobenzene
SMILES[C-]#[N+]c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C7H2BrClFN/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H
InChIKeyMNFFNBNLJODNEH-UHFFFAOYSA-N
MW234.45 g/mol
LogP3.79
Rot. Bonds

About 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene

1-bromo-4-chloro-2-fluoro-3-isocyanobenzene (PubChem CID 171405461) has the molecular formula C7H2BrClFN and a molecular weight of 234.45 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluoro-3-isocyanobenzene
PubChem CID171405461
Molecular FormulaC7H2BrClFN
Molecular Weight234.45 g/mol
Exact Mass232.90
IUPAC Name1-bromo-4-chloro-2-fluoro-3-isocyanobenzene
SMILES[C-]#[N+]c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C7H2BrClFN/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H
InChIKeyMNFFNBNLJODNEH-UHFFFAOYSA-N
XLogP3.79
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene 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

1-bromo-4-chloro-2,3-difluorobenzene
CID 44891216
1-bromo-4-chloro-2-fluoro-3-methylbenzene
CID 13340108
3-bromo-6-chloro-2-fluorophenol
CID 66601002
3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline
CID 66953951
1-bromo-4-chloro-2-(2-chloroethyl)-3-fluorobenzene
CID 130140819
1,2-dichloro-3-fluoro-4-isocyanobenzene
CID 140871527
2-(3-bromo-6-chloro-2-fluorophenyl)ethanol
CID 69129583
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
O-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 117389548
1-bromo-4-chloro-2-fluoro-3-(3-fluoropropyl)benzene
CID 69129955
N-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 84804790
6-bromo-3-chloro-2-fluorobenzoyl chloride
CID 83409619

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene?
The IUPAC name of 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene (CID 171405461) is 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene.
What is the SMILES notation for 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene?
The canonical SMILES for 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene is [C-]#[N+]c1c(Cl)ccc(Br)c1F.
What is the InChIKey of 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene?
The InChIKey is MNFFNBNLJODNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClFN/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H.
What are the key properties of 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene?
1-bromo-4-chloro-2-fluoro-3-isocyanobenzene has a molecular weight of 234.45 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluoro-3-isocyanobenzene is sourced from PubChem (CID 171405461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).