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

C13H10Br2FN3O2 — CID 104507858

IUPAC3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCc2cc(Br)ccc2F)c1Br
InChIInChI=1S/C13H10Br2FN3O2/c1-7-11(19(20)21)6-18-13(12(7)15)17-5-8-4-9(14)2-3-10(8)16/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyGTUXKBSKRXMKED-UHFFFAOYSA-N
MW419.05 g/mol
LogP4.57
Rot. Bonds4

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

3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 104507858) has the molecular formula C13H10Br2FN3O2 and a molecular weight of 419.05 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID104507858
Molecular FormulaC13H10Br2FN3O2
Molecular Weight419.05 g/mol
Exact Mass416.91
IUPAC Name3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCc2cc(Br)ccc2F)c1Br
InChIInChI=1S/C13H10Br2FN3O2/c1-7-11(19(20)21)6-18-13(12(7)15)17-5-8-4-9(14)2-3-10(8)16/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyGTUXKBSKRXMKED-UHFFFAOYSA-N
XLogP4.57
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.05
LogP ≤ 54.57
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-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507824
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
CID 115586003
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 104508079
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 104507858) is 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NCc2cc(Br)ccc2F)c1Br.
What is the InChIKey of 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is GTUXKBSKRXMKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FN3O2/c1-7-11(19(20)21)6-18-13(12(7)15)17-5-8-4-9(14)2-3-10(8)16/h2-4,6H,5H2,1H3,(H,17,18).
What are the key properties of 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 419.05 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104507858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).