5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline

C12H16FN3O2 — CID 62378347

IUPAC5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCC1CCCCN1
InChIInChI=1S/C12H16FN3O2/c13-9-4-5-12(16(17)18)11(7-9)15-8-10-3-1-2-6-14-10/h4-5,7,10,14-15H,1-3,6,8H2
InChIKeyGTHMZDUPYUCLFF-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.29
Rot. Bonds4

About 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline

5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline (PubChem CID 62378347) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
PubChem CID62378347
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCC1CCCCN1
InChIInChI=1S/C12H16FN3O2/c13-9-4-5-12(16(17)18)11(7-9)15-8-10-3-1-2-6-14-10/h4-5,7,10,14-15H,1-3,6,8H2
InChIKeyGTHMZDUPYUCLFF-UHFFFAOYSA-N
XLogP2.29
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
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-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
CID 82989014
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
4-fluoro-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79535891
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106633380
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614171
(2S)-2-(4-fluoro-2-nitrophenyl)piperidine
CID 131395482
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
N-[(5-fluoro-2-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 104979143

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The IUPAC name of 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline (CID 62378347) is 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline.
What is the SMILES notation for 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The canonical SMILES for 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(F)cc1NCC1CCCCN1.
What is the InChIKey of 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
The InChIKey is GTHMZDUPYUCLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-9-4-5-12(16(17)18)11(7-9)15-8-10-3-1-2-6-14-10/h4-5,7,10,14-15H,1-3,6,8H2.
What are the key properties of 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline?
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline has a molecular weight of 253.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline is sourced from PubChem (CID 62378347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).