[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine

C13H18FN3O3 — CID 107260440

IUPAC[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
SMILESCOc1cc(N2CCCC(CN)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-20-13-6-11(10(14)5-12(13)17(18)19)16-4-2-3-9(7-15)8-16/h5-6,9H,2-4,7-8,15H2,1H3
InChIKeyIBCFTRUGNXPJLZ-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.92
Rot. Bonds4

About [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine

[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine (PubChem CID 107260440) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
PubChem CID107260440
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
SMILESCOc1cc(N2CCCC(CN)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-20-13-6-11(10(14)5-12(13)17(18)19)16-4-2-3-9(7-15)8-16/h5-6,9H,2-4,7-8,15H2,1H3
InChIKeyIBCFTRUGNXPJLZ-UHFFFAOYSA-N
XLogP1.92
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.92
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

(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
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
CID 107260534
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260476
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine?
The IUPAC name of [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine (CID 107260440) is [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine.
What is the SMILES notation for [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine?
The canonical SMILES for [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine is COc1cc(N2CCCC(CN)C2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine?
The InChIKey is IBCFTRUGNXPJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-20-13-6-11(10(14)5-12(13)17(18)19)16-4-2-3-9(7-15)8-16/h5-6,9H,2-4,7-8,15H2,1H3.
What are the key properties of [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine?
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine has a molecular weight of 283.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine is sourced from PubChem (CID 107260440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).