2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine

C13H17F2N3O2 — CID 115509749

IUPAC2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
SMILESNCCC1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17F2N3O2/c14-10-6-11(15)13(18(19)20)12(7-10)17-5-1-2-9(8-17)3-4-16/h6-7,9H,1-5,8,16H2
InChIKeyALNAIJANNSUWJG-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.44
Rot. Bonds4

About 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine

2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine (PubChem CID 115509749) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
PubChem CID115509749
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
SMILESNCCC1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17F2N3O2/c14-10-6-11(15)13(18(19)20)12(7-10)17-5-1-2-9(8-17)3-4-16/h6-7,9H,1-5,8,16H2
InChIKeyALNAIJANNSUWJG-UHFFFAOYSA-N
XLogP2.44
TPSA72.40 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 ≤ 52.44
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-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
CID 115509750
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389
1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-4-yl]ethanamine
CID 115509733
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
2-[1-(4-fluorophenyl)piperidin-3-yl]ethanamine
CID 83822888
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115509777
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
CID 66101076
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 66667300

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
The IUPAC name of 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine (CID 115509749) is 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
The canonical SMILES for 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine is NCCC1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
The InChIKey is ALNAIJANNSUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-10-6-11(15)13(18(19)20)12(7-10)17-5-1-2-9(8-17)3-4-16/h6-7,9H,1-5,8,16H2.
What are the key properties of 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine has a molecular weight of 285.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine is sourced from PubChem (CID 115509749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).