4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene

C24H21BrCl2F2O4 — CID 167638492

IUPAC4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(Br)c2O1.COC(C)(OC)c1ccc(Cl)cc1F
InChIInChI=1S/C14H9BrClFO2.C10H12ClFO2/c1-14(9-6-5-8(16)7-11(9)17)18-12-4-2-3-10(15)13(12)19-14;1-10(13-2,14-3)8-5-4-7(11)6-9(8)12/h2-7H,1H3;4-6H,1-3H3
InChIKeyOVBWDQLJNWWYFW-UHFFFAOYSA-N
MW562.23 g/mol
LogP7.83
Rot. Bonds4

About 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene

4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene (PubChem CID 167638492) has the molecular formula C24H21BrCl2F2O4 and a molecular weight of 562.23 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene
PubChem CID167638492
Molecular FormulaC24H21BrCl2F2O4
Molecular Weight562.23 g/mol
Exact Mass560.00
IUPAC Name4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(Br)c2O1.COC(C)(OC)c1ccc(Cl)cc1F
InChIInChI=1S/C14H9BrClFO2.C10H12ClFO2/c1-14(9-6-5-8(16)7-11(9)17)18-12-4-2-3-10(15)13(12)19-14;1-10(13-2,14-3)8-5-4-7(11)6-9(8)12/h2-7H,1H3;4-6H,1-3H3
InChIKeyOVBWDQLJNWWYFW-UHFFFAOYSA-N
XLogP7.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.23
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene 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

2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437
4-bromo-2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxole
CID 155627039
5-bromo-3-(4-chloro-2-fluorophenyl)-3-(fluoromethyl)-2H-1,4-benzodioxine
CID 166094969
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine
CID 171841871
tert-butyl (1R,6R)-5-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 175872317
4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine
CID 166782146
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
tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 166020655
[2-[[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]carbamic acid
CID 175587803
5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol
CID 166020825
2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
CID 166020837
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-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene (CID 167638492) is 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene is CC1(c2ccc(Cl)cc2F)Oc2cccc(Br)c2O1.COC(C)(OC)c1ccc(Cl)cc1F.
What is the InChIKey of 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene?
The InChIKey is OVBWDQLJNWWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO2.C10H12ClFO2/c1-14(9-6-5-8(16)7-11(9)17)18-12-4-2-3-10(15)13(12)19-14;1-10(13-2,14-3)8-5-4-7(11)6-9(8)12/h2-7H,1H3;4-6H,1-3H3.
What are the key properties of 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene?
4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene has a molecular weight of 562.23 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene is sourced from PubChem (CID 167638492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).