6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline

C15H14BrClFN — CID 170702602

IUPAC6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline
SMILESCNc1c(Br)ccc(C)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C15H14BrClFN/c1-9-3-5-13(16)15(19-2)12(9)8-10-7-11(18)4-6-14(10)17/h3-7,19H,8H2,1-2H3
InChIKeyZXKSQUYOIBLYPF-UHFFFAOYSA-N
MW342.64 g/mol
LogP5.18
Rot. Bonds3

About 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline

6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline (PubChem CID 170702602) has the molecular formula C15H14BrClFN and a molecular weight of 342.64 g/mol. Its IUPAC name is 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline.

Molecular Properties

Compound Name6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline
PubChem CID170702602
Molecular FormulaC15H14BrClFN
Molecular Weight342.64 g/mol
Exact Mass341.00
IUPAC Name6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline
SMILESCNc1c(Br)ccc(C)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C15H14BrClFN/c1-9-3-5-13(16)15(19-2)12(9)8-10-7-11(18)4-6-14(10)17/h3-7,19H,8H2,1-2H3
InChIKeyZXKSQUYOIBLYPF-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline?
The IUPAC name of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline (CID 170702602) is 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline.
What is the SMILES notation for 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline?
The canonical SMILES for 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline is CNc1c(Br)ccc(C)c1Cc1cc(F)ccc1Cl.
What is the InChIKey of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline?
The InChIKey is ZXKSQUYOIBLYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN/c1-9-3-5-13(16)15(19-2)12(9)8-10-7-11(18)4-6-14(10)17/h3-7,19H,8H2,1-2H3.
What are the key properties of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline?
6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline has a molecular weight of 342.64 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-N,3-dimethylaniline is sourced from PubChem (CID 170702602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).