[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride

C13H19ClFN3O2 — CID 119909297

IUPAC[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18FN3O2.ClH/c14-12-1-2-13(17(18)19)11(7-12)9-16-5-3-10(8-15)4-6-16;/h1-2,7,10H,3-6,8-9,15H2;1H
InChIKeyXFWNUVHFBUQEIL-UHFFFAOYSA-N
MW303.76 g/mol
LogP2.33
Rot. Bonds4

About [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride

[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride (PubChem CID 119909297) has the molecular formula C13H19ClFN3O2 and a molecular weight of 303.76 g/mol. Its IUPAC name is [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
PubChem CID119909297
Molecular FormulaC13H19ClFN3O2
Molecular Weight303.76 g/mol
Exact Mass303.11
IUPAC Name[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18FN3O2.ClH/c14-12-1-2-13(17(18)19)11(7-12)9-16-5-3-10(8-15)4-6-16;/h1-2,7,10H,3-6,8-9,15H2;1H
InChIKeyXFWNUVHFBUQEIL-UHFFFAOYSA-N
XLogP2.33
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 52.33
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-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride 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

1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
[1-[(5-fluoro-2-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442070
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940

Frequently Asked Questions

What is the IUPAC name of [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride (CID 119909297) is [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride is Cl.NCC1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride?
The InChIKey is XFWNUVHFBUQEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2.ClH/c14-12-1-2-13(17(18)19)11(7-12)9-16-5-3-10(8-15)4-6-16;/h1-2,7,10H,3-6,8-9,15H2;1H.
What are the key properties of [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride?
[1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride has a molecular weight of 303.76 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-fluoro-2-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 119909297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).