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

C8H3F4N3O3 — CID 134659507

IUPAC2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESN#CCc1c([N+](=O)[O-])cnc(OC(F)(F)F)c1F
InChIInChI=1S/C8H3F4N3O3/c9-6-4(1-2-13)5(15(16)17)3-14-7(6)18-8(10,11)12/h3H,1H2
InChIKeyWBHWLHSMFOUYDZ-UHFFFAOYSA-N
MW265.12 g/mol
LogP2.09
Rot. Bonds3

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

2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile (PubChem CID 134659507) has the molecular formula C8H3F4N3O3 and a molecular weight of 265.12 g/mol. Its IUPAC name is 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
PubChem CID134659507
Molecular FormulaC8H3F4N3O3
Molecular Weight265.12 g/mol
Exact Mass265.01
IUPAC Name2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESN#CCc1c([N+](=O)[O-])cnc(OC(F)(F)F)c1F
InChIInChI=1S/C8H3F4N3O3/c9-6-4(1-2-13)5(15(16)17)3-14-7(6)18-8(10,11)12/h3H,1H2
InChIKeyWBHWLHSMFOUYDZ-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-[5-fluoro-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663173
2-[2-methoxy-5-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134677912
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
2-[5-hydroxy-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134681179
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659503
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
CID 134681996
2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666404
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
2-[5-fluoro-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134680801
2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118809433

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile (CID 134659507) is 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile is N#CCc1c([N+](=O)[O-])cnc(OC(F)(F)F)c1F.
What is the InChIKey of 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The InChIKey is WBHWLHSMFOUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4N3O3/c9-6-4(1-2-13)5(15(16)17)3-14-7(6)18-8(10,11)12/h3H,1H2.
What are the key properties of 2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-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-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134659507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).