3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile

C11H11F3N4O2 — CID 106748656

IUPAC3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
SMILESCC(CC#N)N(C)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N4O2/c1-7(3-4-15)17(2)8-5-10(11(12,13)14)16-6-9(8)18(19)20/h5-7H,3H2,1-2H3
InChIKeyRQHFJTBXUVVGEV-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.75
Rot. Bonds4

About 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile

3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile (PubChem CID 106748656) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
PubChem CID106748656
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
SMILESCC(CC#N)N(C)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N4O2/c1-7(3-4-15)17(2)8-5-10(11(12,13)14)16-6-9(8)18(19)20/h5-7H,3H2,1-2H3
InChIKeyRQHFJTBXUVVGEV-UHFFFAOYSA-N
XLogP2.75
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.75
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-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate
CID 106750113
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
4-N-methyl-4-N-(4-methylpentan-2-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747535
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile (CID 106748656) is 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile is CC(CC#N)N(C)c1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile?
The InChIKey is RQHFJTBXUVVGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-7(3-4-15)17(2)8-5-10(11(12,13)14)16-6-9(8)18(19)20/h5-7H,3H2,1-2H3.
What are the key properties of 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile?
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile has a molecular weight of 288.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 106748656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).