4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile

C13H16FN3O3 — CID 63028650

IUPAC4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-2-6-16-11(9-15)5-7-20-13-8-10(14)3-4-12(13)17(18)19/h3-4,8,11,16H,2,5-7H2,1H3
InChIKeyIMALFGVKCPCGMC-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.39
Rot. Bonds8

About 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile

4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile (PubChem CID 63028650) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
PubChem CID63028650
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-2-6-16-11(9-15)5-7-20-13-8-10(14)3-4-12(13)17(18)19/h3-4,8,11,16H,2,5-7H2,1H3
InChIKeyIMALFGVKCPCGMC-UHFFFAOYSA-N
XLogP2.39
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63030008
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile
CID 79844716
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 63054207
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
CID 63029977
3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
CID 55036073
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene
CID 65011554
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile (CID 63028650) is 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile?
The InChIKey is IMALFGVKCPCGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-2-6-16-11(9-15)5-7-20-13-8-10(14)3-4-12(13)17(18)19/h3-4,8,11,16H,2,5-7H2,1H3.
What are the key properties of 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile?
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile has a molecular weight of 281.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63028650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).