2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine

C14H20FN3O3 — CID 107260476

IUPAC2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
SMILESCOc1cc(N2CCCCC2CCN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-21-14-9-12(11(15)8-13(14)18(19)20)17-7-3-2-4-10(17)5-6-16/h8-10H,2-7,16H2,1H3
InChIKeyMDZPYUXFNJUUOO-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.45
Rot. Bonds5

About 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine

2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine (PubChem CID 107260476) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
PubChem CID107260476
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
SMILESCOc1cc(N2CCCCC2CCN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-21-14-9-12(11(15)8-13(14)18(19)20)17-7-3-2-4-10(17)5-6-16/h8-10H,2-7,16H2,1H3
InChIKeyMDZPYUXFNJUUOO-UHFFFAOYSA-N
XLogP2.45
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260457
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
CID 107260082
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-6-methylpiperidin-3-yl]methanamine
CID 107260481
2-[1-(2-methoxyphenyl)piperidin-2-yl]ethanamine
CID 82389615
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
CID 107260534
2-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 103594189

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine?
The IUPAC name of 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine (CID 107260476) is 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine?
The canonical SMILES for 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine is COc1cc(N2CCCCC2CCN)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine?
The InChIKey is MDZPYUXFNJUUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-21-14-9-12(11(15)8-13(14)18(19)20)17-7-3-2-4-10(17)5-6-16/h8-10H,2-7,16H2,1H3.
What are the key properties of 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine?
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine has a molecular weight of 297.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine is sourced from PubChem (CID 107260476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).