2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate

C22H21Br3Cl2F2O4 — CID 175361678

IUPAC2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1ccc(Cl)c(F)c1Br)C(=O)OCC.Fc1c(Cl)ccc(CBr)c1Br
InChIInChI=1S/C15H17BrClFO4.C7H4Br2ClF/c1-4-21-13(19)15(3,14(20)22-5-2)8-9-6-7-10(17)12(18)11(9)16;8-3-4-1-2-5(10)7(11)6(4)9/h6-7H,4-5,8H2,1-3H3;1-2H,3H2
InChIKeyYHUYYCZFAAJYLP-UHFFFAOYSA-N
MW698.02 g/mol
LogP8.05
Rot. Bonds7

About 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate

2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate (PubChem CID 175361678) has the molecular formula C22H21Br3Cl2F2O4 and a molecular weight of 698.02 g/mol. Its IUPAC name is 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate.

Molecular Properties

Compound Name2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate
PubChem CID175361678
Molecular FormulaC22H21Br3Cl2F2O4
Molecular Weight698.02 g/mol
Exact Mass693.83
IUPAC Name2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1ccc(Cl)c(F)c1Br)C(=O)OCC.Fc1c(Cl)ccc(CBr)c1Br
InChIInChI=1S/C15H17BrClFO4.C7H4Br2ClF/c1-4-21-13(19)15(3,14(20)22-5-2)8-9-6-7-10(17)12(18)11(9)16;8-3-4-1-2-5(10)7(11)6(4)9/h6-7H,4-5,8H2,1-3H3;1-2H,3H2
InChIKeyYHUYYCZFAAJYLP-UHFFFAOYSA-N
XLogP8.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.02
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
CID 171004405
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 106273990
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate?
The IUPAC name of 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate (CID 175361678) is 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate.
What is the SMILES notation for 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate?
The canonical SMILES for 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate is CCOC(=O)C(C)(Cc1ccc(Cl)c(F)c1Br)C(=O)OCC.Fc1c(Cl)ccc(CBr)c1Br.
What is the InChIKey of 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate?
The InChIKey is YHUYYCZFAAJYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClFO4.C7H4Br2ClF/c1-4-21-13(19)15(3,14(20)22-5-2)8-9-6-7-10(17)12(18)11(9)16;8-3-4-1-2-5(10)7(11)6(4)9/h6-7H,4-5,8H2,1-3H3;1-2H,3H2.
What are the key properties of 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate?
2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate has a molecular weight of 698.02 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate is sourced from PubChem (CID 175361678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).