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

C13H11BrFN3O2 — CID 79174054

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2cc(Br)ccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c1-8-4-13(17-7-12(8)18(19)20)16-6-9-5-10(14)2-3-11(9)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBWYLNDXGCIFIFY-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.81
Rot. Bonds4

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

N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 79174054) has the molecular formula C13H11BrFN3O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID79174054
Molecular FormulaC13H11BrFN3O2
Molecular Weight340.15 g/mol
Exact Mass339.00
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2cc(Br)ccc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c1-8-4-13(17-7-12(8)18(19)20)16-6-9-5-10(14)2-3-11(9)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBWYLNDXGCIFIFY-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

3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
N-[(2,5-difluorophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83267602
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266878
4-methyl-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-2-amine
CID 103952381
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 79174054) is N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(NCc2cc(Br)ccc2F)ncc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is BWYLNDXGCIFIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2/c1-8-4-13(17-7-12(8)18(19)20)16-6-9-5-10(14)2-3-11(9)15/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
N-[(5-bromo-2-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-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 79174054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).