4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline

C13H12FN3O2 — CID 43222089

IUPAC4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C13H12FN3O2/c1-9(10-3-2-6-15-8-10)16-12-5-4-11(14)7-13(12)17(18)19/h2-9,16H,1H3
InChIKeyAGISBYSNNQZRIF-UHFFFAOYSA-N
MW261.26 g/mol
LogP3.30
Rot. Bonds4

About 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline

4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline (PubChem CID 43222089) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
PubChem CID43222089
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C13H12FN3O2/c1-9(10-3-2-6-15-8-10)16-12-5-4-11(14)7-13(12)17(18)19/h2-9,16H,1H3
InChIKeyAGISBYSNNQZRIF-UHFFFAOYSA-N
XLogP3.30
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 53.30
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

5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 66101998
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757183
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115590428
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
The IUPAC name of 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline (CID 43222089) is 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline is CC(Nc1ccc(F)cc1[N+](=O)[O-])c1cccnc1.
What is the InChIKey of 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
The InChIKey is AGISBYSNNQZRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-9(10-3-2-6-15-8-10)16-12-5-4-11(14)7-13(12)17(18)19/h2-9,16H,1H3.
What are the key properties of 4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline?
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline has a molecular weight of 261.26 g/mol, XLogP of 3.30, 4 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-(1-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 43222089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).