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

C13H13FIN3 — CID 66100710

IUPAC4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(F)c(I)cc2N)cn1
InChIInChI=1S/C13H13FIN3/c1-8-2-3-9(6-17-8)7-18-13-4-10(14)11(15)5-12(13)16/h2-6,18H,7,16H2,1H3
InChIKeyOYVTWSASAOCMAN-UHFFFAOYSA-N
MW357.17 g/mol
LogP3.33
Rot. Bonds3

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

4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 66100710) has the molecular formula C13H13FIN3 and a molecular weight of 357.17 g/mol. Its IUPAC name is 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID66100710
Molecular FormulaC13H13FIN3
Molecular Weight357.17 g/mol
Exact Mass357.01
IUPAC Name4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(F)c(I)cc2N)cn1
InChIInChI=1S/C13H13FIN3/c1-8-2-3-9(6-17-8)7-18-13-4-10(14)11(15)5-12(13)16/h2-6,18H,7,16H2,1H3
InChIKeyOYVTWSASAOCMAN-UHFFFAOYSA-N
XLogP3.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-iodo-2-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-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66110547
2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102255
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
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
CID 66102073
2,4-difluoro-5-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104821841
4-bromo-2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821802
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324
2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101460
4-fluoro-5-iodo-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 66099500
4-fluoro-5-iodo-2-N-(1,2-oxazol-5-ylmethyl)benzene-1,2-diamine
CID 106414559

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine (CID 66100710) is 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is Cc1ccc(CNc2cc(F)c(I)cc2N)cn1.
What is the InChIKey of 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is OYVTWSASAOCMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FIN3/c1-8-2-3-9(6-17-8)7-18-13-4-10(14)11(15)5-12(13)16/h2-6,18H,7,16H2,1H3.
What are the key properties of 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine?
4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 357.17 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 66100710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).