2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol

C10H12BrF2N3O3 — CID 107484078

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
SMILESCc1c([N+](=O)[O-])cnc(N(CCO)CC(F)F)c1Br
InChIInChI=1S/C10H12BrF2N3O3/c1-6-7(16(18)19)4-14-10(9(6)11)15(2-3-17)5-8(12)13/h4,8,17H,2-3,5H2,1H3
InChIKeyUREZCBCRPCUZDT-UHFFFAOYSA-N
MW340.12 g/mol
LogP2.12
Rot. Bonds6

About 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107484078) has the molecular formula C10H12BrF2N3O3 and a molecular weight of 340.12 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
PubChem CID107484078
Molecular FormulaC10H12BrF2N3O3
Molecular Weight340.12 g/mol
Exact Mass339.00
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
SMILESCc1c([N+](=O)[O-])cnc(N(CCO)CC(F)F)c1Br
InChIInChI=1S/C10H12BrF2N3O3/c1-6-7(16(18)19)4-14-10(9(6)11)15(2-3-17)5-8(12)13/h4,8,17H,2-3,5H2,1H3
InChIKeyUREZCBCRPCUZDT-UHFFFAOYSA-N
XLogP2.12
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol (CID 107484078) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol is Cc1c([N+](=O)[O-])cnc(N(CCO)CC(F)F)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is UREZCBCRPCUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2N3O3/c1-6-7(16(18)19)4-14-10(9(6)11)15(2-3-17)5-8(12)13/h4,8,17H,2-3,5H2,1H3.
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 340.12 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107484078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).