3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine

C8H8BrF2N3O2 — CID 104508108

IUPAC3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCC(F)F)c1Br
InChIInChI=1S/C8H8BrF2N3O2/c1-4-5(14(15)16)2-12-8(7(4)9)13-3-6(10)11/h2,6H,3H2,1H3,(H,12,13)
InChIKeyQIVKURUOFRJRMO-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.74
Rot. Bonds4

About 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine

3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104508108) has the molecular formula C8H8BrF2N3O2 and a molecular weight of 296.07 g/mol. Its IUPAC name is 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104508108
Molecular FormulaC8H8BrF2N3O2
Molecular Weight296.07 g/mol
Exact Mass294.98
IUPAC Name3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCC(F)F)c1Br
InChIInChI=1S/C8H8BrF2N3O2/c1-4-5(14(15)16)2-12-8(7(4)9)13-3-6(10)11/h2,6H,3H2,1H3,(H,12,13)
InChIKeyQIVKURUOFRJRMO-UHFFFAOYSA-N
XLogP2.74
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.74
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-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 114144430
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 104576353
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine (CID 104508108) is 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NCC(F)F)c1Br.
What is the InChIKey of 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is QIVKURUOFRJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2N3O2/c1-4-5(14(15)16)2-12-8(7(4)9)13-3-6(10)11/h2,6H,3H2,1H3,(H,12,13).
What are the key properties of 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 296.07 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104508108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).