2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid

C8H5F3N2O4 — CID 118704084

IUPAC2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N2O4/c9-8(10,11)4-1-6(13(16)17)5(12-3-4)2-7(14)15/h1,3H,2H2,(H,14,15)
InChIKeyKLDHMMOSIHSAIM-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.64
Rot. Bonds3

About 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid

2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 118704084) has the molecular formula C8H5F3N2O4 and a molecular weight of 250.13 g/mol. Its IUPAC name is 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID118704084
Molecular FormulaC8H5F3N2O4
Molecular Weight250.13 g/mol
Exact Mass250.02
IUPAC Name2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N2O4/c9-8(10,11)4-1-6(13(16)17)5(12-3-4)2-7(14)15/h1,3H,2H2,(H,14,15)
InChIKeyKLDHMMOSIHSAIM-UHFFFAOYSA-N
XLogP1.64
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.64
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'}

Analyze 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 139026452
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
2-(5-fluoro-3-nitro-2-pyridinyl)acetic acid
CID 130830429
2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835156
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629
2-[3-hydroxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134681270
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;phosphoryl trichloride
CID 158145766
2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 70015455
2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid
CID 133087430
2-[6-(difluoromethyl)-5-fluoro-3-nitro-2-pyridinyl]acetic acid
CID 118803536
2-[3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134621231

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 118704084) is 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid is O=C(O)Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is KLDHMMOSIHSAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O4/c9-8(10,11)4-1-6(13(16)17)5(12-3-4)2-7(14)15/h1,3H,2H2,(H,14,15).
What are the key properties of 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 250.13 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 118704084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).