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

C9H4F5N3O3 — CID 133096243

IUPAC2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(C(F)F)cc([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C9H4F5N3O3/c10-8(11)5-3-6(17(18)19)7(20-9(12,13)14)4(16-5)1-2-15/h3,8H,1H2
InChIKeyWAZPSYFGYMEYJY-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.89
Rot. Bonds4

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

2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 133096243) has the molecular formula C9H4F5N3O3 and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID133096243
Molecular FormulaC9H4F5N3O3
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Name2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(C(F)F)cc([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C9H4F5N3O3/c10-8(11)5-3-6(17(18)19)7(20-9(12,13)14)4(16-5)1-2-15/h3,8H,1H2
InChIKeyWAZPSYFGYMEYJY-UHFFFAOYSA-N
XLogP2.89
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
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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Related Compounds

2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile
CID 133099364
6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134669754
2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682963
2-[6-fluoro-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134666593
2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134679216
2-[3-iodo-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134666760
6-bromo-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 133096300
2-[5-fluoro-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134680801
2-[5-fluoro-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134664833
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134672673
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134671001

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 133096243) is 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1nc(C(F)F)cc([N+](=O)[O-])c1OC(F)(F)F.
What is the InChIKey of 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is WAZPSYFGYMEYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3O3/c10-8(11)5-3-6(17(18)19)7(20-9(12,13)14)4(16-5)1-2-15/h3,8H,1H2.
What are the key properties of 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 297.14 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133096243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).