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

C13H17F2N3O2 — CID 115509750

IUPAC1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17F2N3O2/c1-8(16)9-3-2-4-17(7-9)12-6-10(14)5-11(15)13(12)18(19)20/h5-6,8-9H,2-4,7,16H2,1H3
InChIKeyCCTXVQNYYYTZSG-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.44
Rot. Bonds3

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

1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine (PubChem CID 115509750) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
PubChem CID115509750
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17F2N3O2/c1-8(16)9-3-2-4-17(7-9)12-6-10(14)5-11(15)13(12)18(19)20/h5-6,8-9H,2-4,7,16H2,1H3
InChIKeyCCTXVQNYYYTZSG-UHFFFAOYSA-N
XLogP2.44
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-4-yl]ethanamine
CID 115509733
2-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine
CID 115509749
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115509777
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
CID 115507795
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine (CID 115509750) is 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine is CC(N)C1CCCN(c2cc(F)cc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
The InChIKey is CCTXVQNYYYTZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-8(16)9-3-2-4-17(7-9)12-6-10(14)5-11(15)13(12)18(19)20/h5-6,8-9H,2-4,7,16H2,1H3.
What are the key properties of 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine?
1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine has a molecular weight of 285.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-3-yl]ethanamine is sourced from PubChem (CID 115509750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).