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

C18H19BrFNS — CID 58639334

IUPAC4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
SMILESCN1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrFNS/c1-21-10-8-13(9-11-21)17-12-15(20)4-7-18(17)22-16-5-2-14(19)3-6-16/h2-7,12-13H,8-11H2,1H3
InChIKeyLVBJSQDETGJLOY-UHFFFAOYSA-N
MW380.33 g/mol
LogP5.55
Rot. Bonds3

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

4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine (PubChem CID 58639334) has the molecular formula C18H19BrFNS and a molecular weight of 380.33 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
PubChem CID58639334
Molecular FormulaC18H19BrFNS
Molecular Weight380.33 g/mol
Exact Mass379.04
IUPAC Name4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
SMILESCN1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrFNS/c1-21-10-8-13(9-11-21)17-12-15(20)4-7-18(17)22-16-5-2-14(19)3-6-16/h2-7,12-13H,8-11H2,1H3
InChIKeyLVBJSQDETGJLOY-UHFFFAOYSA-N
XLogP5.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 55.55
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-(4-Fluorophenyl)sulfanyl-1-methyl-3-phenylpiperidine
CID 12788483
(3R,4R)-4-(4-fluorophenyl)sulfanyl-1-methyl-3-phenylpiperidine
CID 12788484
4-(4-Bromophenylsulphonyl)-1-(2-fluoro-2-phenylethyl)piperidine
CID 23499487

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
The IUPAC name of 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine (CID 58639334) is 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine is CN1CCC(c2cc(F)ccc2Sc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
The InChIKey is LVBJSQDETGJLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNS/c1-21-10-8-13(9-11-21)17-12-15(20)4-7-18(17)22-16-5-2-14(19)3-6-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine?
4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine has a molecular weight of 380.33 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine is sourced from PubChem (CID 58639334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).