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

C8H4F3N3O2 — CID 118829553

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

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

2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile (PubChem CID 118829553) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
PubChem CID118829553
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
SMILESN#CCc1c(F)ncc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H4F3N3O2/c9-7(10)6-4(1-2-12)8(11)13-3-5(6)14(15)16/h3,7H,1H2
InChIKeyFSEKMTGRAOKLHJ-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
CID 133105093
2-[3-(difluoromethyl)-2,5-difluoro-4-pyridinyl]acetonitrile
CID 130099807
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 130106921
3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
CID 130078592
4-(difluoromethyl)-2-fluoro-3-iodo-5-nitropyridine
CID 118845695
4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile
CID 133107364
2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118809433
2-[3-(difluoromethyl)-2-fluoro-5-methyl-4-pyridinyl]acetonitrile
CID 130081059
4-(cyanomethyl)-5-(difluoromethyl)-6-fluoropyridine-3-carbonitrile
CID 134675025
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712
2-[6-amino-4-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 119022096

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile (CID 118829553) is 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile is N#CCc1c(F)ncc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile?
The InChIKey is FSEKMTGRAOKLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-7(10)6-4(1-2-12)8(11)13-3-5(6)14(15)16/h3,7H,1H2.
What are the key properties of 2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile?
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-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-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118829553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).