[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine

C14H20FN3O3 — CID 115963575

IUPAC[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)C(CN)C1
InChIInChI=1S/C14H20FN3O3/c1-21-12-4-5-17(11(7-12)8-16)9-10-2-3-14(18(19)20)13(15)6-10/h2-3,6,11-12H,4-5,7-9,16H2,1H3
InChIKeyLGUGCOUCYUWSDI-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.67
Rot. Bonds5

About [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine

[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine (PubChem CID 115963575) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
PubChem CID115963575
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)C(CN)C1
InChIInChI=1S/C14H20FN3O3/c1-21-12-4-5-17(11(7-12)8-16)9-10-2-3-14(18(19)20)13(15)6-10/h2-3,6,11-12H,4-5,7-9,16H2,1H3
InChIKeyLGUGCOUCYUWSDI-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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

[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442162
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112621961
[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963817
[4-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-2-yl]methanamine
CID 115963149
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598
[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120843794
[4-methoxy-1-[(4-trimethylsilylphenyl)methyl]piperidin-2-yl]methanamine
CID 103438223
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
[1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622737
[1-(2-fluoro-6-nitrophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 120718884
[1-[(5-bromothiophen-3-yl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622693
[1-[(5-fluoro-2-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442070

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The IUPAC name of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine (CID 115963575) is [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine.
What is the SMILES notation for [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The canonical SMILES for [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine is COC1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)C(CN)C1.
What is the InChIKey of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The InChIKey is LGUGCOUCYUWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-21-12-4-5-17(11(7-12)8-16)9-10-2-3-14(18(19)20)13(15)6-10/h2-3,6,11-12H,4-5,7-9,16H2,1H3.
What are the key properties of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine has a molecular weight of 297.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine is sourced from PubChem (CID 115963575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).