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

C12H9BrFN3O2 — CID 115586003

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCc1cc(Br)ccc1F
InChIInChI=1S/C12H9BrFN3O2/c13-9-3-4-10(14)8(6-9)7-16-11-2-1-5-15-12(11)17(18)19/h1-6,16H,7H2
InChIKeyBABGRPPNFDERTH-UHFFFAOYSA-N
MW326.13 g/mol
LogP3.50
Rot. Bonds4

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

N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine (PubChem CID 115586003) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
PubChem CID115586003
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCc1cc(Br)ccc1F
InChIInChI=1S/C12H9BrFN3O2/c13-9-3-4-10(14)8(6-9)7-16-11-2-1-5-15-12(11)17(18)19/h1-6,16H,7H2
InChIKeyBABGRPPNFDERTH-UHFFFAOYSA-N
XLogP3.50
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 53.50
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]-2-nitroaniline
CID 43433452
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
6-[(5-bromo-2-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 103471400
N-(cyclopropylmethyl)-2-nitropyridin-3-amine
CID 119030468
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloropyridin-3-amine
CID 43689958
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine (CID 115586003) is N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine is O=[N+]([O-])c1ncccc1NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine?
The InChIKey is BABGRPPNFDERTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c13-9-3-4-10(14)8(6-9)7-16-11-2-1-5-15-12(11)17(18)19/h1-6,16H,7H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine has a molecular weight of 326.13 g/mol, XLogP of 3.50, 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]-2-nitropyridin-3-amine is sourced from PubChem (CID 115586003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).