1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine

C12H8BrClF2N2 — CID 65468110

IUPAC1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine
SMILESNc1ccc(Nc2c(F)cc(Br)cc2F)c(Cl)c1
InChIInChI=1S/C12H8BrClF2N2/c13-6-3-9(15)12(10(16)4-6)18-11-2-1-7(17)5-8(11)14/h1-5,18H,17H2
InChIKeyCRPNESLUAHQZES-UHFFFAOYSA-N
MW333.56 g/mol
LogP4.71
Rot. Bonds2

About 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine

1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine (PubChem CID 65468110) has the molecular formula C12H8BrClF2N2 and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine
PubChem CID65468110
Molecular FormulaC12H8BrClF2N2
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC Name1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine
SMILESNc1ccc(Nc2c(F)cc(Br)cc2F)c(Cl)c1
InChIInChI=1S/C12H8BrClF2N2/c13-6-3-9(15)12(10(16)4-6)18-11-2-1-7(17)5-8(11)14/h1-5,18H,17H2
InChIKeyCRPNESLUAHQZES-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine 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-N-(4-bromo-2,6-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 65467733
2-chloro-1-N-(2,6-dibromophenyl)benzene-1,4-diamine
CID 107596513
2-chloro-1-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82815883
1-N-(2,6-dichloro-4-fluorophenyl)-2-fluorobenzene-1,4-diamine
CID 83077117
1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
CID 54954908
1-N-(2-chloro-4-fluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29080215
4-bromo-2-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,2-diamine
CID 116736046
1-N-(2-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067265
1-N-(2-bromo-3-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 103477514
2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79893467
1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
CID 54902992
3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine
CID 65469461

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine?
The IUPAC name of 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine (CID 65468110) is 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine?
The canonical SMILES for 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine is Nc1ccc(Nc2c(F)cc(Br)cc2F)c(Cl)c1.
What is the InChIKey of 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine?
The InChIKey is CRPNESLUAHQZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF2N2/c13-6-3-9(15)12(10(16)4-6)18-11-2-1-7(17)5-8(11)14/h1-5,18H,17H2.
What are the key properties of 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine?
1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine has a molecular weight of 333.56 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2,6-difluorophenyl)-2-chlorobenzene-1,4-diamine is sourced from PubChem (CID 65468110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).