2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile

C9H4F5N3O2 — CID 118826099

IUPAC2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])c(C(F)(F)F)c(C(F)F)n1
InChIInChI=1S/C9H4F5N3O2/c10-8(11)7-6(9(12,13)14)5(17(18)19)3-4(16-7)1-2-15/h3,8H,1H2
InChIKeyNRJHCKKZYRCPPW-UHFFFAOYSA-N
MW281.14 g/mol
LogP3.01
Rot. Bonds3

About 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile

2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 118826099) has the molecular formula C9H4F5N3O2 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID118826099
Molecular FormulaC9H4F5N3O2
Molecular Weight281.14 g/mol
Exact Mass281.02
IUPAC Name2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])c(C(F)(F)F)c(C(F)F)n1
InChIInChI=1S/C9H4F5N3O2/c10-8(11)7-6(9(12,13)14)5(17(18)19)3-4(16-7)1-2-15/h3,8H,1H2
InChIKeyNRJHCKKZYRCPPW-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

[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]methanol
CID 118803499
2-[5-bromo-6-(difluoromethyl)-4-nitro-2-pyridinyl]acetonitrile
CID 130069828
2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118809433
6-(difluoromethyl)-5-nitro-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 134675519
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 130074768
2-[6-(difluoromethyl)-5-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118820361
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118817542
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-[6-(difluoromethyl)-5-methoxy-3-nitro-2-pyridinyl]acetonitrile
CID 118848485
2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
CID 118806601
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862
6-(difluoromethyl)-2-formyl-5-nitropyridine-3-carbonitrile
CID 130078756

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (CID 118826099) is 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is N#CCc1cc([N+](=O)[O-])c(C(F)(F)F)c(C(F)F)n1.
What is the InChIKey of 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is NRJHCKKZYRCPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3O2/c10-8(11)7-6(9(12,13)14)5(17(18)19)3-4(16-7)1-2-15/h3,8H,1H2.
What are the key properties of 2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-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-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 118826099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).