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

C8H4F3N3O3 — CID 133095026

IUPAC2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(OC(F)(F)F)cc([N+](=O)[O-])n1
InChIInChI=1S/C8H4F3N3O3/c9-8(10,11)17-6-3-5(1-2-12)13-7(4-6)14(15)16/h3-4H,1H2
InChIKeyHHPHNETVUVKVSI-UHFFFAOYSA-N
MW247.13 g/mol
LogP1.95
Rot. Bonds3

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

2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 133095026) has the molecular formula C8H4F3N3O3 and a molecular weight of 247.13 g/mol. Its IUPAC name is 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID133095026
Molecular FormulaC8H4F3N3O3
Molecular Weight247.13 g/mol
Exact Mass247.02
IUPAC Name2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(OC(F)(F)F)cc([N+](=O)[O-])n1
InChIInChI=1S/C8H4F3N3O3/c9-8(10,11)17-6-3-5(1-2-12)13-7(4-6)14(15)16/h3-4H,1H2
InChIKeyHHPHNETVUVKVSI-UHFFFAOYSA-N
XLogP1.95
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 51.95
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-fluoro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094899
2-[3-hydroxy-6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681205
2-[6-fluoro-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134666593
2-[5-fluoro-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134664833
2-[3-iodo-6-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134678939
2-amino-6-nitro-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 119003073
2-[3-hydroxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134679216
2-[3-iodo-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134666760
2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666404
2-amino-6-(cyanomethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 119024165
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242

Frequently Asked Questions

What is the IUPAC name of 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 133095026) is 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1cc(OC(F)(F)F)cc([N+](=O)[O-])n1.
What is the InChIKey of 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is HHPHNETVUVKVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O3/c9-8(10,11)17-6-3-5(1-2-12)13-7(4-6)14(15)16/h3-4H,1H2.
What are the key properties of 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 247.13 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133095026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).