2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile

C8H4F3N3O2 — CID 133105093

IUPAC2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
SMILESN#CCc1c(F)cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H4F3N3O2/c9-5-3-13-8(14(15)16)6(7(10)11)4(5)1-2-12/h3,7H,1H2
InChIKeyBVIMVOHYIXFDQC-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.13
Rot. Bonds3

About 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile

2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile (PubChem CID 133105093) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
PubChem CID133105093
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
SMILESN#CCc1c(F)cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H4F3N3O2/c9-5-3-13-8(14(15)16)6(7(10)11)4(5)1-2-12/h3,7H,1H2
InChIKeyBVIMVOHYIXFDQC-UHFFFAOYSA-N
XLogP2.13
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.13
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-[3-(difluoromethyl)-5-fluoro-2-nitro-4-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

4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile
CID 133107364
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
2-[3-(difluoromethyl)-2,5-difluoro-4-pyridinyl]acetonitrile
CID 130099807
2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 130069833
2-[2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-4-pyridinyl]acetonitrile
CID 130081759
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
5-chloro-4-(chloromethyl)-3-(difluoromethyl)-2-nitropyridine
CID 130074733
4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-nitropyridine
CID 118807283
2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
CID 133099347
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 130106921
3-(difluoromethyl)-4-fluoro-5-iodo-2-nitropyridine
CID 130079937
2-[4-(bromomethyl)-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 130081801

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile (CID 133105093) is 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile is N#CCc1c(F)cnc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile?
The InChIKey is BVIMVOHYIXFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-5-3-13-8(14(15)16)6(7(10)11)4(5)1-2-12/h3,7H,1H2.
What are the key properties of 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile?
2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile has a molecular weight of 231.13 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile is sourced from PubChem (CID 133105093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).