2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid

C15H11ClF3N3O4 — CID 22114851

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClF3N3O4/c1-21(7-13(23)24)11-3-2-8(4-12(11)22(25)26)14-10(16)5-9(6-20-14)15(17,18)19/h2-6H,7H2,1H3,(H,23,24)
InChIKeyAQEJDUFVTKWXCP-UHFFFAOYSA-N
MW389.72 g/mol
LogP3.85
Rot. Bonds5

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid (PubChem CID 22114851) has the molecular formula C15H11ClF3N3O4 and a molecular weight of 389.72 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid
PubChem CID22114851
Molecular FormulaC15H11ClF3N3O4
Molecular Weight389.72 g/mol
Exact Mass389.04
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClF3N3O4/c1-21(7-13(23)24)11-3-2-8(4-12(11)22(25)26)14-10(16)5-9(6-20-14)15(17,18)19/h2-6H,7H2,1H3,(H,23,24)
InChIKeyAQEJDUFVTKWXCP-UHFFFAOYSA-N
XLogP3.85
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 53.85
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-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid (CID 22114851) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid is CN(CC(=O)O)c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid?
The InChIKey is AQEJDUFVTKWXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O4/c1-21(7-13(23)24)11-3-2-8(4-12(11)22(25)26)14-10(16)5-9(6-20-14)15(17,18)19/h2-6H,7H2,1H3,(H,23,24).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid has a molecular weight of 389.72 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-2-nitroanilino]acetic acid is sourced from PubChem (CID 22114851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).