4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine

C19H20Cl2FNS — CID 12694053

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine
SMILESCN1CCC(SCc2ccc(Cl)c(Cl)c2)(c2ccccc2F)CC1
InChIInChI=1S/C19H20Cl2FNS/c1-23-10-8-19(9-11-23,15-4-2-3-5-18(15)22)24-13-14-6-7-16(20)17(21)12-14/h2-7,12H,8-11,13H2,1H3
InChIKeyHWDMHAQQKUPWMO-UHFFFAOYSA-N
MW384.35 g/mol
LogP5.99
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine

4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine (PubChem CID 12694053) has the molecular formula C19H20Cl2FNS and a molecular weight of 384.35 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine
PubChem CID12694053
Molecular FormulaC19H20Cl2FNS
Molecular Weight384.35 g/mol
Exact Mass383.07
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine
SMILESCN1CCC(SCc2ccc(Cl)c(Cl)c2)(c2ccccc2F)CC1
InChIInChI=1S/C19H20Cl2FNS/c1-23-10-8-19(9-11-23,15-4-2-3-5-18(15)22)24-13-14-6-7-16(20)17(21)12-14/h2-7,12H,8-11,13H2,1H3
InChIKeyHWDMHAQQKUPWMO-UHFFFAOYSA-N
XLogP5.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine (CID 12694053) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine is CN1CCC(SCc2ccc(Cl)c(Cl)c2)(c2ccccc2F)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
The InChIKey is HWDMHAQQKUPWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FNS/c1-23-10-8-19(9-11-23,15-4-2-3-5-18(15)22)24-13-14-6-7-16(20)17(21)12-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine has a molecular weight of 384.35 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine is sourced from PubChem (CID 12694053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).