4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine

C13H13BrFN3 — CID 66110681

IUPAC4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCc1ccccn1
InChIInChI=1S/C13H13BrFN3/c14-10-7-12(16)13(8-11(10)15)18-6-4-9-3-1-2-5-17-9/h1-3,5,7-8,18H,4,6,16H2
InChIKeyGJDJCRRHWFUYRH-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.22
Rot. Bonds4

About 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine (PubChem CID 66110681) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
PubChem CID66110681
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCc1ccccn1
InChIInChI=1S/C13H13BrFN3/c14-10-7-12(16)13(8-11(10)15)18-6-4-9-3-1-2-5-17-9/h1-3,5,7-8,18H,4,6,16H2
InChIKeyGJDJCRRHWFUYRH-UHFFFAOYSA-N
XLogP3.22
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-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

4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 65343240
4-chloro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 28902081
4-chloro-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 115468470
2-bromo-4,6-difluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60864008
4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
5-chloro-2-fluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60864899
2,4-dibromo-N-(2-pyridin-2-ylethyl)aniline
CID 54952691
2-fluoro-5-methoxy-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine
CID 107258603
4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 66110147
2,3-difluoro-N-(2-pyridin-2-ylethyl)aniline
CID 61076812
4-bromo-5-fluoro-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110096
1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate
CID 139182393

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine (CID 66110681) is 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine is Nc1cc(Br)c(F)cc1NCCc1ccccn1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
The InChIKey is GJDJCRRHWFUYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c14-10-7-12(16)13(8-11(10)15)18-6-4-9-3-1-2-5-17-9/h1-3,5,7-8,18H,4,6,16H2.
What are the key properties of 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine has a molecular weight of 310.17 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 66110681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).