N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine

C13H18BrFN2 — CID 66938504

IUPACN-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(NCc2cccc(Br)c2F)CC1
InChIInChI=1S/C13H18BrFN2/c1-17-7-5-11(6-8-17)16-9-10-3-2-4-12(14)13(10)15/h2-4,11,16H,5-9H2,1H3
InChIKeyQINXRGXPEYBLMW-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.77
Rot. Bonds3

About N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine

N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine (PubChem CID 66938504) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine
PubChem CID66938504
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(NCc2cccc(Br)c2F)CC1
InChIInChI=1S/C13H18BrFN2/c1-17-7-5-11(6-8-17)16-9-10-3-2-4-12(14)13(10)15/h2-4,11,16H,5-9H2,1H3
InChIKeyQINXRGXPEYBLMW-UHFFFAOYSA-N
XLogP2.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine (CID 66938504) is N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine is CN1CCC(NCc2cccc(Br)c2F)CC1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine?
The InChIKey is QINXRGXPEYBLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-17-7-5-11(6-8-17)16-9-10-3-2-4-12(14)13(10)15/h2-4,11,16H,5-9H2,1H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine?
N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine has a molecular weight of 301.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 66938504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).