4-(bromomethyl)-2-fluoro-1-isocyanobenzene

C8H5BrFN — CID 59872577

IUPAC4-(bromomethyl)-2-fluoro-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(CBr)cc1F
InChIInChI=1S/C8H5BrFN/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2
InChIKeyOCUQAQQVHXOQPJ-UHFFFAOYSA-N
MW214.04 g/mol
LogP3.27
Rot. Bonds1

About 4-(bromomethyl)-2-fluoro-1-isocyanobenzene

4-(bromomethyl)-2-fluoro-1-isocyanobenzene (PubChem CID 59872577) has the molecular formula C8H5BrFN and a molecular weight of 214.04 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-1-isocyanobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-1-isocyanobenzene
PubChem CID59872577
Molecular FormulaC8H5BrFN
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name4-(bromomethyl)-2-fluoro-1-isocyanobenzene
SMILES[C-]#[N+]c1ccc(CBr)cc1F
InChIInChI=1S/C8H5BrFN/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2
InChIKeyOCUQAQQVHXOQPJ-UHFFFAOYSA-N
XLogP3.27
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.04
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-isocyanobenzenethiol
CID 140886409
dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate
CID 171428639
4-ethyl-1-fluoro-2-isocyanobenzene
CID 159739058
2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
CID 162264311
1-fluoro-2-isocyano-4-(2-methylpropyl)benzene
CID 59379768
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
4-(bromomethyl)-2-fluoro-1-prop-2-enoxybenzene
CID 67198367
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
CID 107079325
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
4-(bromomethyl)-1-(4-bromophenoxy)-2-fluorobenzene
CID 107086895

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-1-isocyanobenzene?
The IUPAC name of 4-(bromomethyl)-2-fluoro-1-isocyanobenzene (CID 59872577) is 4-(bromomethyl)-2-fluoro-1-isocyanobenzene.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-1-isocyanobenzene?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-1-isocyanobenzene is [C-]#[N+]c1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-1-isocyanobenzene?
The InChIKey is OCUQAQQVHXOQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2.
What are the key properties of 4-(bromomethyl)-2-fluoro-1-isocyanobenzene?
4-(bromomethyl)-2-fluoro-1-isocyanobenzene has a molecular weight of 214.04 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluoro-1-isocyanobenzene is sourced from PubChem (CID 59872577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).