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

C14H20FN3O2 — CID 103442162

IUPAC[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
SMILESCC1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)C(CN)C1
InChIInChI=1S/C14H20FN3O2/c1-10-4-5-17(12(6-10)8-16)9-11-2-3-14(18(19)20)13(15)7-11/h2-3,7,10,12H,4-6,8-9,16H2,1H3
InChIKeyXDRVGDILCUTNHC-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.29
Rot. Bonds4

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

[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine (PubChem CID 103442162) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
PubChem CID103442162
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
SMILESCC1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)C(CN)C1
InChIInChI=1S/C14H20FN3O2/c1-10-4-5-17(12(6-10)8-16)9-11-2-3-14(18(19)20)13(15)7-11/h2-3,7,10,12H,4-6,8-9,16H2,1H3
InChIKeyXDRVGDILCUTNHC-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963575
[1-[(5-fluoro-2-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442070
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103440433
4-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorophenol
CID 107692148
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
5-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883161
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine
CID 103440567
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072245
[4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-2-yl]methanamine
CID 103441931
[1-[[4-(difluoromethyl)phenyl]methyl]-4-methylpiperidin-2-yl]methanamine
CID 103440543
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 103440849

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine?
The IUPAC name of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine (CID 103442162) is [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine is CC1CCN(Cc2ccc([N+](=O)[O-])c(F)c2)C(CN)C1.
What is the InChIKey of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine?
The InChIKey is XDRVGDILCUTNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-10-4-5-17(12(6-10)8-16)9-11-2-3-14(18(19)20)13(15)7-11/h2-3,7,10,12H,4-6,8-9,16H2,1H3.
What are the key properties of [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine?
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine has a molecular weight of 281.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 103442162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).