2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline

C13H17F2N3O2 — CID 81310749

IUPAC2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
SMILESCN1CCCCC1CNc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O2/c1-17-5-3-2-4-10(17)8-16-13-11(15)6-9(14)7-12(13)18(19)20/h6-7,10,16H,2-5,8H2,1H3
InChIKeyIPDSZWXGGWZQLO-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.77
Rot. Bonds4

About 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline

2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline (PubChem CID 81310749) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
PubChem CID81310749
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
SMILESCN1CCCCC1CNc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O2/c1-17-5-3-2-4-10(17)8-16-13-11(15)6-9(14)7-12(13)18(19)20/h6-7,10,16H,2-5,8H2,1H3
InChIKeyIPDSZWXGGWZQLO-UHFFFAOYSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.77
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

N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
2,6-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62655066
2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
CID 82836087
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
CID 62657724
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
CID 69260982
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline
CID 81305186
5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 103768221

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline?
The IUPAC name of 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline (CID 81310749) is 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline is CN1CCCCC1CNc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline?
The InChIKey is IPDSZWXGGWZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-17-5-3-2-4-10(17)8-16-13-11(15)6-9(14)7-12(13)18(19)20/h6-7,10,16H,2-5,8H2,1H3.
What are the key properties of 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline?
2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline has a molecular weight of 285.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 81310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).