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

C10H9BrF3N3O4 — CID 104507488

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1c([N+](=O)[O-])cnc(N(CC(=O)O)CC(F)(F)F)c1Br
InChIInChI=1S/C10H9BrF3N3O4/c1-5-6(17(20)21)2-15-9(8(5)11)16(3-7(18)19)4-10(12,13)14/h2H,3-4H2,1H3,(H,18,19)
InChIKeyWVJLSHAXNHXNGJ-UHFFFAOYSA-N
MW372.10 g/mol
LogP2.51
Rot. Bonds5

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

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 104507488) has the molecular formula C10H9BrF3N3O4 and a molecular weight of 372.10 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID104507488
Molecular FormulaC10H9BrF3N3O4
Molecular Weight372.10 g/mol
Exact Mass370.97
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1c([N+](=O)[O-])cnc(N(CC(=O)O)CC(F)(F)F)c1Br
InChIInChI=1S/C10H9BrF3N3O4/c1-5-6(17(20)21)2-15-9(8(5)11)16(3-7(18)19)4-10(12,13)14/h2H,3-4H2,1H3,(H,18,19)
InChIKeyWVJLSHAXNHXNGJ-UHFFFAOYSA-N
XLogP2.51
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 52.51
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]acetic acid?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 104507488) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1c([N+](=O)[O-])cnc(N(CC(=O)O)CC(F)(F)F)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WVJLSHAXNHXNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O4/c1-5-6(17(20)21)2-15-9(8(5)11)16(3-7(18)19)4-10(12,13)14/h2H,3-4H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 372.10 g/mol, XLogP of 2.51, 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]acetic acid is sourced from PubChem (CID 104507488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).