5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine

C14H13BrFN3O2 — CID 63008221

IUPAC5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
SMILESCC(c1ccccc1F)N(C)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrFN3O2/c1-9(11-5-3-4-6-12(11)16)18(2)14-13(19(20)21)7-10(15)8-17-14/h3-9H,1-2H3
InChIKeySXGINYNCOFNTHV-UHFFFAOYSA-N
MW354.18 g/mol
LogP4.09
Rot. Bonds4

About 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine

5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine (PubChem CID 63008221) has the molecular formula C14H13BrFN3O2 and a molecular weight of 354.18 g/mol. Its IUPAC name is 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
PubChem CID63008221
Molecular FormulaC14H13BrFN3O2
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC Name5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
SMILESCC(c1ccccc1F)N(C)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrFN3O2/c1-9(11-5-3-4-6-12(11)16)18(2)14-13(19(20)21)7-10(15)8-17-14/h3-9H,1-2H3
InChIKeySXGINYNCOFNTHV-UHFFFAOYSA-N
XLogP4.09
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 54.09
H-Bond Donors ≤ 50
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

5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 62980506
3-bromo-N-[1-(2-fluorophenyl)ethyl]-N,5-dimethylpyridin-2-amine
CID 105367909
5-bromo-3-nitro-N-(2-propan-2-ylphenyl)pyridin-2-amine
CID 63462837
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 61415070
5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
CID 61374136
5-bromo-2-chloro-N-[1-(2-fluorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 62000841
2-amino-5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 62979099
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
5-(2-aminoethyl)-N-[1-(2-fluorophenyl)ethyl]-N,3-dimethylpyridin-2-amine
CID 80636823
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
3-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970746
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine (CID 63008221) is 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine is CC(c1ccccc1F)N(C)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
The InChIKey is SXGINYNCOFNTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O2/c1-9(11-5-3-4-6-12(11)16)18(2)14-13(19(20)21)7-10(15)8-17-14/h3-9H,1-2H3.
What are the key properties of 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine has a molecular weight of 354.18 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 63008221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).