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

C10H11BrF3N3O3 — CID 107484382

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCc1c([N+](=O)[O-])cnc(N(CCO)CC(F)(F)F)c1Br
InChIInChI=1S/C10H11BrF3N3O3/c1-6-7(17(19)20)4-15-9(8(6)11)16(2-3-18)5-10(12,13)14/h4,18H,2-3,5H2,1H3
InChIKeyNWJTUQHTACLLGN-UHFFFAOYSA-N
MW358.11 g/mol
LogP2.42
Rot. Bonds5

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

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107484382) has the molecular formula C10H11BrF3N3O3 and a molecular weight of 358.11 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107484382
Molecular FormulaC10H11BrF3N3O3
Molecular Weight358.11 g/mol
Exact Mass356.99
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCc1c([N+](=O)[O-])cnc(N(CCO)CC(F)(F)F)c1Br
InChIInChI=1S/C10H11BrF3N3O3/c1-6-7(17(19)20)4-15-9(8(6)11)16(2-3-18)5-10(12,13)14/h4,18H,2-3,5H2,1H3
InChIKeyNWJTUQHTACLLGN-UHFFFAOYSA-N
XLogP2.42
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 52.42
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)-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol (CID 107484382) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol is Cc1c([N+](=O)[O-])cnc(N(CCO)CC(F)(F)F)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is NWJTUQHTACLLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N3O3/c1-6-7(17(19)20)4-15-9(8(6)11)16(2-3-18)5-10(12,13)14/h4,18H,2-3,5H2,1H3.
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 358.11 g/mol, XLogP of 2.42, 5 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)-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107484382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).