2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine

C13H12F2N4O2 — CID 80796839

IUPAC2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N4O2/c1-16-12-5-4-11(19(20)21)13(18-12)17-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3,(H2,16,17,18)
InChIKeyYQGDEGNBRWKMDG-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.92
Rot. Bonds5

About 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 80796839) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID80796839
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N4O2/c1-16-12-5-4-11(19(20)21)13(18-12)17-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3,(H2,16,17,18)
InChIKeyYQGDEGNBRWKMDG-UHFFFAOYSA-N
XLogP2.92
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868
2-N-(5-fluoro-2-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80762064
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
2-N-(5-chloro-2-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80780190
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80842747
2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80785711
6-N-ethyl-2-N-[(3-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80771439
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107608390
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
6-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80816559

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine (CID 80796839) is 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NCc2ccc(F)cc2F)n1.
What is the InChIKey of 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is YQGDEGNBRWKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c1-16-12-5-4-11(19(20)21)13(18-12)17-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3,(H2,16,17,18).
What are the key properties of 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 294.26 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,4-difluorophenyl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).