N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine

C13H11BrFN3O2 — CID 133342970

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2ccc(Br)c(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c1-8-4-13(17-7-12(8)18(19)20)16-6-9-2-3-10(14)11(15)5-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyILNMIMVDCMUOEH-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.81
Rot. Bonds4

About N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine

N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133342970) has the molecular formula C13H11BrFN3O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133342970
Molecular FormulaC13H11BrFN3O2
Molecular Weight340.15 g/mol
Exact Mass339.00
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2ccc(Br)c(F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c1-8-4-13(17-7-12(8)18(19)20)16-6-9-2-3-10(14)11(15)5-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyILNMIMVDCMUOEH-UHFFFAOYSA-N
XLogP3.81
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339278
5-bromo-N-[(3,4-difluorophenyl)methyl]-4-methylpyridin-2-amine
CID 115773984
N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266878
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
CID 114332551
4-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]methyl]-5-nitropyridin-2-amine
CID 133422618
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133343558

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 133342970) is N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(NCc2ccc(Br)c(F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is ILNMIMVDCMUOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2/c1-8-4-13(17-7-12(8)18(19)20)16-6-9-2-3-10(14)11(15)5-9/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 340.15 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133342970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).