2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline

C12H15F2N3O2 — CID 80554250

IUPAC2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCNC2)c(F)cc1F
InChIInChI=1S/C12H15F2N3O2/c13-9-4-10(14)12(17(18)19)5-11(9)16-7-8-2-1-3-15-6-8/h4-5,8,15-16H,1-3,6-7H2
InChIKeyVWUVWGUVYAAFQT-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.28
Rot. Bonds4

About 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline

2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 80554250) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID80554250
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCNC2)c(F)cc1F
InChIInChI=1S/C12H15F2N3O2/c13-9-4-10(14)12(17(18)19)5-11(9)16-7-8-2-1-3-15-6-8/h4-5,8,15-16H,1-3,6-7H2
InChIKeyVWUVWGUVYAAFQT-UHFFFAOYSA-N
XLogP2.28
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.28
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-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554125
2,5-difluoro-4-methyl-N-(piperidin-3-ylmethyl)aniline
CID 103584964
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554162
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
5-nitro-N-(piperidin-3-ylmethyl)isoquinolin-8-amine
CID 103142047
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908
2-chloro-4-fluoro-5-methyl-N-(piperidin-3-ylmethyl)aniline
CID 112734596
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine
CID 21061670
3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 63629259

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline (CID 80554250) is 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline is O=[N+]([O-])c1cc(NCC2CCCNC2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is VWUVWGUVYAAFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c13-9-4-10(14)12(17(18)19)5-11(9)16-7-8-2-1-3-15-6-8/h4-5,8,15-16H,1-3,6-7H2.
What are the key properties of 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline?
2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 271.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 80554250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).