2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C8H3F4N3O3 — CID 134659503

IUPAC2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc([N+](=O)[O-])c(F)c1OC(F)(F)F
InChIInChI=1S/C8H3F4N3O3/c9-5-6(18-8(10,11)12)4(1-2-13)3-14-7(5)15(16)17/h3H,1H2
InChIKeyDERNVPQDKOJIDE-UHFFFAOYSA-N
MW265.12 g/mol
LogP2.09
Rot. Bonds3

About 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134659503) has the molecular formula C8H3F4N3O3 and a molecular weight of 265.12 g/mol. Its IUPAC name is 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134659503
Molecular FormulaC8H3F4N3O3
Molecular Weight265.12 g/mol
Exact Mass265.01
IUPAC Name2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc([N+](=O)[O-])c(F)c1OC(F)(F)F
InChIInChI=1S/C8H3F4N3O3/c9-5-6(18-8(10,11)12)4(1-2-13)3-14-7(5)15(16)17/h3H,1H2
InChIKeyDERNVPQDKOJIDE-UHFFFAOYSA-N
XLogP2.09
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 52.09
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-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134666593
5-(difluoromethyl)-3-fluoro-2-nitro-4-(trifluoromethoxy)pyridine
CID 134659642
2-[5-fluoro-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134680801
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682963
2-[5-hydroxy-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134681179
2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659507
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664857
2-[5-fluoro-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134664833
3-amino-2-nitro-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 133095287
2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133087630
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134659503) is 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1cnc([N+](=O)[O-])c(F)c1OC(F)(F)F.
What is the InChIKey of 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is DERNVPQDKOJIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4N3O3/c9-5-6(18-8(10,11)12)4(1-2-13)3-14-7(5)15(16)17/h3H,1H2.
What are the key properties of 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 265.12 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134659503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).