1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine

C13H16BrF2NS — CID 114237818

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
SMILESCSC1CCN(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C13H16BrF2NS/c1-18-9-4-6-17(7-5-9)8-10-12(15)3-2-11(14)13(10)16/h2-3,9H,4-8H2,1H3
InChIKeyBALWAYQSJVPXPP-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.05
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine (PubChem CID 114237818) has the molecular formula C13H16BrF2NS and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
PubChem CID114237818
Molecular FormulaC13H16BrF2NS
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
SMILESCSC1CCN(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C13H16BrF2NS/c1-18-9-4-6-17(7-5-9)8-10-12(15)3-2-11(14)13(10)16/h2-3,9H,4-8H2,1H3
InChIKeyBALWAYQSJVPXPP-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
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
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 106264865
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
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine
CID 106272398
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 106268410
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 106273530

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine (CID 114237818) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine is CSC1CCN(Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine?
The InChIKey is BALWAYQSJVPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NS/c1-18-9-4-6-17(7-5-9)8-10-12(15)3-2-11(14)13(10)16/h2-3,9H,4-8H2,1H3.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine?
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine has a molecular weight of 336.25 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine is sourced from PubChem (CID 114237818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).