4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole

C15H9BrFNO2 — CID 155627039

IUPAC4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole
SMILES[C-]#[N+]c1ccc(C2(C)Oc3cccc(Br)c3O2)c(F)c1
InChIInChI=1S/C15H9BrFNO2/c1-15(10-7-6-9(18-2)8-12(10)17)19-13-5-3-4-11(16)14(13)20-15/h3-8H,1H3
InChIKeyBQUFDNDVCDMXRI-UHFFFAOYSA-N
MW334.14 g/mol
LogP4.78
Rot. Bonds1

About 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole

4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole (PubChem CID 155627039) has the molecular formula C15H9BrFNO2 and a molecular weight of 334.14 g/mol. Its IUPAC name is 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole
PubChem CID155627039
Molecular FormulaC15H9BrFNO2
Molecular Weight334.14 g/mol
Exact Mass332.98
IUPAC Name4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole
SMILES[C-]#[N+]c1ccc(C2(C)Oc3cccc(Br)c3O2)c(F)c1
InChIInChI=1S/C15H9BrFNO2/c1-15(10-7-6-9(18-2)8-12(10)17)19-13-5-3-4-11(16)14(13)20-15/h3-8H,1H3
InChIKeyBQUFDNDVCDMXRI-UHFFFAOYSA-N
XLogP4.78
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene
CID 167638492
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437
4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine
CID 166782146
5-bromo-3-(4-chloro-2-fluorophenyl)-3-(fluoromethyl)-2H-1,4-benzodioxine
CID 166094969
5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol
CID 166020825
4-[(2S)-4-(cyclohexen-1-yl)-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 170095123
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine
CID 171841871
5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 175203802
2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
CID 166020837
5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione
CID 166020653
4-bromo-1,3-benzodioxole-2,2-dicarboxylic acid
CID 58733994
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-ethylpiperidine;formic acid
CID 155725099

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole?
The IUPAC name of 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole (CID 155627039) is 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole?
The canonical SMILES for 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole is [C-]#[N+]c1ccc(C2(C)Oc3cccc(Br)c3O2)c(F)c1.
What is the InChIKey of 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole?
The InChIKey is BQUFDNDVCDMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2/c1-15(10-7-6-9(18-2)8-12(10)17)19-13-5-3-4-11(16)14(13)20-15/h3-8H,1H3.
What are the key properties of 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole?
4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole has a molecular weight of 334.14 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole is sourced from PubChem (CID 155627039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).