2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile

C8H4F3N3O2 — CID 133095862

IUPAC2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)7-3-6(14(15)16)5(1-2-12)4-13-7/h3-4H,1H2
InChIKeyVQXUJESVLZTZSH-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.07
Rot. Bonds2

About 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 133095862) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID133095862
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)7-3-6(14(15)16)5(1-2-12)4-13-7/h3-4H,1H2
InChIKeyVQXUJESVLZTZSH-UHFFFAOYSA-N
XLogP2.07
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.07
H-Bond Donors ≤ 50
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-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile 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

5-iodo-4-nitro-2-(trifluoromethyl)pyridine
CID 130782981
2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133096198
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 131168140
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-[5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 171029480
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
2-[4-phenyl-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095880
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659503

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 133095862) is 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1cnc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is VQXUJESVLZTZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-8(10,11)7-3-6(14(15)16)5(1-2-12)4-13-7/h3-4H,1H2.
What are the key properties of 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 231.13 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 133095862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).