2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine

C15H21BrF2N2 — CID 106264865

IUPAC2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C15H21BrF2N2/c1-19-7-4-11-5-8-20(9-6-11)10-12-14(17)3-2-13(16)15(12)18/h2-3,11,19H,4-10H2,1H3
InChIKeyNZKADYUPVHDIGR-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.55
Rot. Bonds5

About 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine

2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine (PubChem CID 106264865) has the molecular formula C15H21BrF2N2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
PubChem CID106264865
Molecular FormulaC15H21BrF2N2
Molecular Weight347.25 g/mol
Exact Mass346.09
IUPAC Name2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C15H21BrF2N2/c1-19-7-4-11-5-8-20(9-6-11)10-12-14(17)3-2-13(16)15(12)18/h2-3,11,19H,4-10H2,1H3
InChIKeyNZKADYUPVHDIGR-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
2-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120843537
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
2-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 104869888
1-[1-[(2-bromo-6-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120838824
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine
CID 106272398
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 106263478
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842678

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine (CID 106264865) is 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine is CNCCC1CCN(Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The InChIKey is NZKADYUPVHDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2N2/c1-19-7-4-11-5-8-20(9-6-11)10-12-14(17)3-2-13(16)15(12)18/h2-3,11,19H,4-10H2,1H3.
What are the key properties of 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine has a molecular weight of 347.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 106264865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).