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

C9H4F5N3O3 — CID 134682963

IUPAC2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(C(F)F)c(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H4F5N3O3/c10-8(11)4-3-16-5(1-2-15)6(17(18)19)7(4)20-9(12,13)14/h3,8H,1H2
InChIKeyMLCQFFUFSUVEDB-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.89
Rot. Bonds4

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

2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 134682963) has the molecular formula C9H4F5N3O3 and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID134682963
Molecular FormulaC9H4F5N3O3
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Name2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(C(F)F)c(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H4F5N3O3/c10-8(11)4-3-16-5(1-2-15)6(17(18)19)7(4)20-9(12,13)14/h3,8H,1H2
InChIKeyMLCQFFUFSUVEDB-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-[5-fluoro-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134680801
2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133087630
2-[3-methoxy-4-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134668919
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659503
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
5-(difluoromethyl)-3-fluoro-2-nitro-4-(trifluoromethoxy)pyridine
CID 134659642
2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118990969
5-(difluoromethyl)-2-methoxy-4-nitro-3-(trifluoromethoxy)pyridine
CID 134669706
2-[5-hydroxy-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134681179
[5-(difluoromethyl)-4-methoxy-3-nitro-2-pyridinyl]methanol
CID 133100021
2-[6-fluoro-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134666593
2-[5-fluoro-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663173

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 134682963) is 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1ncc(C(F)F)c(OC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is MLCQFFUFSUVEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3O3/c10-8(11)4-3-16-5(1-2-15)6(17(18)19)7(4)20-9(12,13)14/h3,8H,1H2.
What are the key properties of 2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[5-(difluoromethyl)-3-nitro-4-(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-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134682963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).