1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine

C13H17F2N3O2 — CID 63249654

IUPAC1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C13H17F2N3O2/c1-16-8-9-4-6-17(7-5-9)13-11(18(19)20)3-2-10(14)12(13)15/h2-3,9,16H,4-8H2,1H3
InChIKeyQNJJKWSVSLDLMG-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.31
Rot. Bonds4

About 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine

1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine (PubChem CID 63249654) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
PubChem CID63249654
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C13H17F2N3O2/c1-16-8-9-4-6-17(7-5-9)13-11(18(19)20)3-2-10(14)12(13)15/h2-3,9,16H,4-8H2,1H3
InChIKeyQNJJKWSVSLDLMG-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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

1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
CID 62664325
(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 104892831
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidin-4-ol
CID 81116432
1-[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-4-yl]-N-methylmethanamine
CID 115323244
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124080
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine (CID 63249654) is 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine is CNCC1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1.
What is the InChIKey of 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
The InChIKey is QNJJKWSVSLDLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-16-8-9-4-6-17(7-5-9)13-11(18(19)20)3-2-10(14)12(13)15/h2-3,9,16H,4-8H2,1H3.
What are the key properties of 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine?
1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine has a molecular weight of 285.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 63249654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).