3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine

C10H12BrF2N3O3 — CID 103081343

IUPAC3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCCOCC(F)F)c1Br
InChIInChI=1S/C10H12BrF2N3O3/c1-6-7(16(17)18)4-15-10(9(6)11)14-2-3-19-5-8(12)13/h4,8H,2-3,5H2,1H3,(H,14,15)
InChIKeyWGKNPWCJPZVRTR-UHFFFAOYSA-N
MW340.12 g/mol
LogP2.75
Rot. Bonds7

About 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine

3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 103081343) has the molecular formula C10H12BrF2N3O3 and a molecular weight of 340.12 g/mol. Its IUPAC name is 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID103081343
Molecular FormulaC10H12BrF2N3O3
Molecular Weight340.12 g/mol
Exact Mass339.00
IUPAC Name3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCCOCC(F)F)c1Br
InChIInChI=1S/C10H12BrF2N3O3/c1-6-7(16(17)18)4-15-10(9(6)11)14-2-3-19-5-8(12)13/h4,8H,2-3,5H2,1H3,(H,14,15)
InChIKeyWGKNPWCJPZVRTR-UHFFFAOYSA-N
XLogP2.75
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine (CID 103081343) is 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NCCOCC(F)F)c1Br.
What is the InChIKey of 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is WGKNPWCJPZVRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2N3O3/c1-6-7(16(17)18)4-15-10(9(6)11)14-2-3-19-5-8(12)13/h4,8H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 340.12 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 103081343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).