2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline

C12H16FN3O2 — CID 80554125

IUPAC2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)c(NCC2CCCNC2)c1
InChIInChI=1S/C12H16FN3O2/c13-11-4-3-10(16(17)18)6-12(11)15-8-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7-8H2
InChIKeyJUTSRECMFLZZSG-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.15
Rot. Bonds4

About 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline

2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 80554125) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID80554125
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)c(NCC2CCCNC2)c1
InChIInChI=1S/C12H16FN3O2/c13-11-4-3-10(16(17)18)6-12(11)15-8-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7-8H2
InChIKeyJUTSRECMFLZZSG-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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

2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554250
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
2,5-difluoro-4-methyl-N-(piperidin-3-ylmethyl)aniline
CID 103584964
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554162
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline (CID 80554125) is 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(F)c(NCC2CCCNC2)c1.
What is the InChIKey of 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is JUTSRECMFLZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-11-4-3-10(16(17)18)6-12(11)15-8-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7-8H2.
What are the key properties of 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 253.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 80554125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).