1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine

C14H20FN3O2 — CID 115980968

IUPAC1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20FN3O2/c1-10(16)14-4-2-3-5-17(14)9-11-6-12(15)8-13(7-11)18(19)20/h6-8,10,14H,2-5,9,16H2,1H3
InChIKeyGECGCTXMTKAGNE-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.44
Rot. Bonds4

About 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine

1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine (PubChem CID 115980968) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
PubChem CID115980968
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20FN3O2/c1-10(16)14-4-2-3-5-17(14)9-11-6-12(15)8-13(7-11)18(19)20/h6-8,10,14H,2-5,9,16H2,1H3
InChIKeyGECGCTXMTKAGNE-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 ≤ 500281.33
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-bromo-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 103351301
1-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 63254271
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
[1-[(3-fluoro-5-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 115980981
1-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-2-yl]ethanamine
CID 55168778
[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103351293
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
4-[[2-(1-aminoethyl)piperidin-1-yl]methyl]phenol
CID 63254190
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
CID 112649130
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine (CID 115980968) is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine is CC(N)C1CCCCN1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
The InChIKey is GECGCTXMTKAGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-10(16)14-4-2-3-5-17(14)9-11-6-12(15)8-13(7-11)18(19)20/h6-8,10,14H,2-5,9,16H2,1H3.
What are the key properties of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine?
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine has a molecular weight of 281.33 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 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine is sourced from PubChem (CID 115980968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).