3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile

C13H16FN3O2 — CID 54941341

IUPAC3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O2/c1-10(2)9-16(7-3-6-15)12-5-4-11(14)8-13(12)17(18)19/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyNLUJQTYOJKZZRU-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.11
Rot. Bonds6

About 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile

3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile (PubChem CID 54941341) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
PubChem CID54941341
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O2/c1-10(2)9-16(7-3-6-15)12-5-4-11(14)8-13(12)17(18)19/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyNLUJQTYOJKZZRU-UHFFFAOYSA-N
XLogP3.11
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.11
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

3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
CID 61050993
N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 29040571
1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
CID 130331335
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
CID 63368817
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
CID 54996699
3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile
CID 54790474
1-[4-[2-methylbutyl(2-methylpropyl)amino]-3-nitrophenyl]cyclopentane-1-carbonitrile
CID 145351305
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
CID 80790276

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The IUPAC name of 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile (CID 54941341) is 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The canonical SMILES for 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile is CC(C)CN(CCC#N)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The InChIKey is NLUJQTYOJKZZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-10(2)9-16(7-3-6-15)12-5-4-11(14)8-13(12)17(18)19/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile has a molecular weight of 265.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile is sourced from PubChem (CID 54941341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).