4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine

C13H13BrFN3 — CID 66110547

IUPAC4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(F)c(Br)cc2N)cn1
InChIInChI=1S/C13H13BrFN3/c1-8-2-3-9(6-17-8)7-18-13-5-11(15)10(14)4-12(13)16/h2-6,18H,7,16H2,1H3
InChIKeyMNKFIMWSYBHYID-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.49
Rot. Bonds3

About 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine

4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 66110547) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID66110547
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(F)c(Br)cc2N)cn1
InChIInChI=1S/C13H13BrFN3/c1-8-2-3-9(6-17-8)7-18-13-5-11(15)10(14)4-12(13)16/h2-6,18H,7,16H2,1H3
InChIKeyMNKFIMWSYBHYID-UHFFFAOYSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.49
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-[(6-methyl-3-pyridinyl)methyl]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-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66100710
4-bromo-2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821802
2-amino-5-bromo-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 106491747
4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 63593157
3-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 62997267
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324
2,4-difluoro-5-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104821841
4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
CID 66109553
2-bromo-N-[(6-methyl-3-pyridinyl)methyl]pyridin-3-amine
CID 104819732
4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2,4-triamine
CID 106750778
2-chloro-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821823
5-bromo-N-[(6-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)aniline
CID 107286240

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (CID 66110547) is 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is Cc1ccc(CNc2cc(F)c(Br)cc2N)cn1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is MNKFIMWSYBHYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-8-2-3-9(6-17-8)7-18-13-5-11(15)10(14)4-12(13)16/h2-6,18H,7,16H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 310.17 g/mol, XLogP of 3.49, 3 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-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 66110547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).