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

C9H4F5N3O2 — CID 118809433

IUPAC2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)F)ncc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H4F5N3O2/c10-8(11)7-4(1-2-15)6(9(12,13)14)5(3-16-7)17(18)19/h3,8H,1H2
InChIKeyFBVOVSIWZHKXGD-UHFFFAOYSA-N
MW281.14 g/mol
LogP3.01
Rot. Bonds3

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

2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 118809433) has the molecular formula C9H4F5N3O2 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID118809433
Molecular FormulaC9H4F5N3O2
Molecular Weight281.14 g/mol
Exact Mass281.02
IUPAC Name2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)F)ncc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H4F5N3O2/c10-8(11)7-4(1-2-15)6(9(12,13)14)5(3-16-7)17(18)19/h3,8H,1H2
InChIKeyFBVOVSIWZHKXGD-UHFFFAOYSA-N
XLogP3.01
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(cyanomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 165344407
2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)pyridin-3-amine
CID 134668880
2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118826099
4-chloro-2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine
CID 134661128
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
2-[2-(difluoromethyl)-5-hydroxy-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118814850
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712
2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine-4-carboxamide
CID 118854512
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetonitrile
CID 118843223
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843000
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 118809433) is 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1c(C(F)F)ncc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is FBVOVSIWZHKXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3O2/c10-8(11)7-4(1-2-15)6(9(12,13)14)5(3-16-7)17(18)19/h3,8H,1H2.
What are the key properties of 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 281.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118809433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).