4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine

C18H18BrF2NS — CID 58639330

IUPAC4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
SMILESCN1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2F)CC1
InChIInChI=1S/C18H18BrF2NS/c1-22-8-6-12(7-9-22)15-11-14(20)3-5-17(15)23-18-4-2-13(19)10-16(18)21/h2-5,10-12H,6-9H2,1H3
InChIKeyXTBLOHCPTKICDG-UHFFFAOYSA-N
MW398.32 g/mol
LogP5.69
Rot. Bonds3

About 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine

4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine (PubChem CID 58639330) has the molecular formula C18H18BrF2NS and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
PubChem CID58639330
Molecular FormulaC18H18BrF2NS
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
SMILESCN1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2F)CC1
InChIInChI=1S/C18H18BrF2NS/c1-22-8-6-12(7-9-22)15-11-14(20)3-5-17(15)23-18-4-2-13(19)10-16(18)21/h2-5,10-12H,6-9H2,1H3
InChIKeyXTBLOHCPTKICDG-UHFFFAOYSA-N
XLogP5.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.32
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Bromophenylsulfonyl)-1-[2-(2,4-difluorophenyl)ethyl]-4-fluoropiperidine
CID 9804386
Dibenz(b,e)thiepin, 6,11-dihydro-2-bromo-11-(3-(dimethylamino)-1-propyl)-, hydrochloride
CID 3032362
Thioxanthene, 2,7-dibromo-9-(3-(dimethylamino)propylidene)-, hydrochloride
CID 3047985
1-Propanamine, 3-(2-bromo-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (E)-
CID 6437350
Thioxanthene, 2-bromo-9-(3-(dimethylamino)propylidene), hydrochloride, (Z)-
CID 6437630
3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 3047986
4-(4-Bromophenylsulphonyl)-1-[2-(2,4-difluorophenyl)ethyl]piperidine
CID 11048512
4-[2-(4-Bromo-2-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11245450
4-[2-(4-Bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11292043
4-[2-(4-Bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
CID 58639334
5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]
CID 59929871
Tert-butyl 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine-1-carboxylate
CID 68683630

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
The IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine (CID 58639330) is 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine.
What is the SMILES notation for 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
The canonical SMILES for 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine is CN1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2F)CC1.
What is the InChIKey of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
The InChIKey is XTBLOHCPTKICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2NS/c1-22-8-6-12(7-9-22)15-11-14(20)3-5-17(15)23-18-4-2-13(19)10-16(18)21/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine has a molecular weight of 398.32 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine is sourced from PubChem (CID 58639330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).