3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline

C18H20FN3O2 — CID 133439770

IUPAC3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1ccccc1N1CCCCC1
InChIInChI=1S/C18H20FN3O2/c19-15-8-6-9-16(18(15)22(23)24)20-13-14-7-2-3-10-17(14)21-11-4-1-5-12-21/h2-3,6-10,20H,1,4-5,11-13H2
InChIKeyDOHVHZUCLBSZCS-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.34
Rot. Bonds5

About 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline

3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline (PubChem CID 133439770) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
PubChem CID133439770
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1ccccc1N1CCCCC1
InChIInChI=1S/C18H20FN3O2/c19-15-8-6-9-16(18(15)22(23)24)20-13-14-7-2-3-10-17(14)21-11-4-1-5-12-21/h2-3,6-10,20H,1,4-5,11-13H2
InChIKeyDOHVHZUCLBSZCS-UHFFFAOYSA-N
XLogP4.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.34
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

3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
2-chloro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 102141115
2-fluoro-5-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43772755
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
3-fluoro-N-methyl-4-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133439673
5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439624
2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 43762376
(2-nitro-3-piperidin-1-ylphenyl)hydrazine
CID 80913842
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439643
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline?
The IUPAC name of 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline (CID 133439770) is 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline?
The canonical SMILES for 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline is O=[N+]([O-])c1c(F)cccc1NCc1ccccc1N1CCCCC1.
What is the InChIKey of 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline?
The InChIKey is DOHVHZUCLBSZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-15-8-6-9-16(18(15)22(23)24)20-13-14-7-2-3-10-17(14)21-11-4-1-5-12-21/h2-3,6-10,20H,1,4-5,11-13H2.
What are the key properties of 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline?
3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline has a molecular weight of 329.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 133439770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).