4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline

C13H17FN2O3 — CID 103990759

IUPAC4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCC1CCCCO1
InChIInChI=1S/C13H17FN2O3/c14-10-4-5-12(13(9-10)16(17)18)15-7-6-11-3-1-2-8-19-11/h4-5,9,11,15H,1-3,6-8H2
InChIKeyADGHJEDSEQMLPJ-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.11
Rot. Bonds5

About 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline

4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline (PubChem CID 103990759) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
PubChem CID103990759
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCC1CCCCO1
InChIInChI=1S/C13H17FN2O3/c14-10-4-5-12(13(9-10)16(17)18)15-7-6-11-3-1-2-8-19-11/h4-5,9,11,15H,1-3,6-8H2
InChIKeyADGHJEDSEQMLPJ-UHFFFAOYSA-N
XLogP3.11
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
3-fluoro-4-[2-(oxan-2-yl)ethylamino]benzenesulfonamide
CID 106000014
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline (CID 103990759) is 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline is O=[N+]([O-])c1cc(F)ccc1NCCC1CCCCO1.
What is the InChIKey of 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
The InChIKey is ADGHJEDSEQMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-10-4-5-12(13(9-10)16(17)18)15-7-6-11-3-1-2-8-19-11/h4-5,9,11,15H,1-3,6-8H2.
What are the key properties of 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline?
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline has a molecular weight of 268.29 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline is sourced from PubChem (CID 103990759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).