1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene

C14H10Br2Cl2F2Zn — CID 159608290

IUPAC1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene
SMILESFc1c(Cl)cccc1CBr.[CH2-]c1cccc(Cl)c1F.[Zn+]Br
InChIInChI=1S/C7H5BrClF.C7H5ClF.BrH.Zn/c8-4-5-2-1-3-6(9)7(5)10;1-5-3-2-4-6(8)7(5)9;;/h1-3H,4H2;2-4H,1H2;1H;/q;-1;;+2/p-1
InChIKeyMMIWEQITBNBKSK-UHFFFAOYSA-M
MW512.33 g/mol
LogP6.88
Rot. Bonds1

About 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene

1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene (PubChem CID 159608290) has the molecular formula C14H10Br2Cl2F2Zn and a molecular weight of 512.33 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene
PubChem CID159608290
Molecular FormulaC14H10Br2Cl2F2Zn
Molecular Weight512.33 g/mol
Exact Mass507.78
IUPAC Name1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene
SMILESFc1c(Cl)cccc1CBr.[CH2-]c1cccc(Cl)c1F.[Zn+]Br
InChIInChI=1S/C7H5BrClF.C7H5ClF.BrH.Zn/c8-4-5-2-1-3-6(9)7(5)10;1-5-3-2-4-6(8)7(5)9;;/h1-3H,4H2;2-4H,1H2;1H;/q;-1;;+2/p-1
InChIKeyMMIWEQITBNBKSK-UHFFFAOYSA-M
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 56.88
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene 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-chloro-3-(4-chlorobutyl)-2-fluorobenzene
CID 102862230
1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
3-(3-chloro-2-fluorophenyl)propan-1-amine
CID 53434310
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-amine
CID 82805455
1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene
CID 102858323
2-amino-3-(3-chloro-2-fluorophenyl)propan-1-ol;hydrochloride
CID 170892601
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3-chloro-2-fluorobenzene
CID 102856373
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene (CID 159608290) is 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene is Fc1c(Cl)cccc1CBr.[CH2-]c1cccc(Cl)c1F.[Zn+]Br.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene?
The InChIKey is MMIWEQITBNBKSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5BrClF.C7H5ClF.BrH.Zn/c8-4-5-2-1-3-6(9)7(5)10;1-5-3-2-4-6(8)7(5)9;;/h1-3H,4H2;2-4H,1H2;1H;/q;-1;;+2/p-1.
What are the key properties of 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene?
1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene has a molecular weight of 512.33 g/mol, XLogP of 6.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-2-fluorobenzene;bromozinc(1+);1-chloro-2-fluoro-3-methanidylbenzene is sourced from PubChem (CID 159608290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).