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

C13H18FN3O2 — CID 114961683

IUPAC[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(c2cccc(F)c2[N+](=O)[O-])CC1CN
InChIInChI=1S/C13H18FN3O2/c1-9-5-6-16(8-10(9)7-15)12-4-2-3-11(14)13(12)17(18)19/h2-4,9-10H,5-8,15H2,1H3
InChIKeyQENZNOHXKZLIPY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.15
Rot. Bonds3

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

[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine (PubChem CID 114961683) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
PubChem CID114961683
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(c2cccc(F)c2[N+](=O)[O-])CC1CN
InChIInChI=1S/C13H18FN3O2/c1-9-5-6-16(8-10(9)7-15)12-4-2-3-11(14)13(12)17(18)19/h2-4,9-10H,5-8,15H2,1H3
InChIKeyQENZNOHXKZLIPY-UHFFFAOYSA-N
XLogP2.15
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.15
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'}

Analyze [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-fluorobenzamide
CID 114961745
[4-methyl-1-(2-nitro-3-pyridinyl)piperidin-3-yl]methanamine
CID 114961656
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
1-[1-(3-fluoro-2-nitrophenyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62689473
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
CID 55141737
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506290
4-[1-(3-fluoro-2-nitrophenyl)pyrrolidin-3-yl]morpholine
CID 63171297
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile
CID 114961752
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine (CID 114961683) is [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine is CC1CCN(c2cccc(F)c2[N+](=O)[O-])CC1CN.
What is the InChIKey of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
The InChIKey is QENZNOHXKZLIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-9-5-6-16(8-10(9)7-15)12-4-2-3-11(14)13(12)17(18)19/h2-4,9-10H,5-8,15H2,1H3.
What are the key properties of [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine has a molecular weight of 267.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 114961683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).