2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene

C14H10BrCl2F — CID 63444975

IUPAC2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1C(Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10BrCl2F/c1-8-2-4-10(18)7-11(8)14(15)9-3-5-12(16)13(17)6-9/h2-7,14H,1H3
InChIKeyDDIYMASSNRFODN-UHFFFAOYSA-N
MW348.04 g/mol
LogP5.93
Rot. Bonds2

About 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene

2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene (PubChem CID 63444975) has the molecular formula C14H10BrCl2F and a molecular weight of 348.04 g/mol. Its IUPAC name is 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene
PubChem CID63444975
Molecular FormulaC14H10BrCl2F
Molecular Weight348.04 g/mol
Exact Mass345.93
IUPAC Name2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1C(Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10BrCl2F/c1-8-2-4-10(18)7-11(8)14(15)9-3-5-12(16)13(17)6-9/h2-7,14H,1H3
InChIKeyDDIYMASSNRFODN-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.04
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene (CID 63444975) is 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1C(Br)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene?
The InChIKey is DDIYMASSNRFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2F/c1-8-2-4-10(18)7-11(8)14(15)9-3-5-12(16)13(17)6-9/h2-7,14H,1H3.
What are the key properties of 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene?
2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene has a molecular weight of 348.04 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 63444975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).