4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine

C19H21ClFNS — CID 12694049

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine
SMILESCN1CCC(SCc2ccc(Cl)cc2)(c2ccccc2F)CC1
InChIInChI=1S/C19H21ClFNS/c1-22-12-10-19(11-13-22,17-4-2-3-5-18(17)21)23-14-15-6-8-16(20)9-7-15/h2-9H,10-14H2,1H3
InChIKeyBOFWNTJGPMRLCA-UHFFFAOYSA-N
MW349.90 g/mol
LogP5.33
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine

4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine (PubChem CID 12694049) has the molecular formula C19H21ClFNS and a molecular weight of 349.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine
PubChem CID12694049
Molecular FormulaC19H21ClFNS
Molecular Weight349.90 g/mol
Exact Mass349.11
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine
SMILESCN1CCC(SCc2ccc(Cl)cc2)(c2ccccc2F)CC1
InChIInChI=1S/C19H21ClFNS/c1-22-12-10-19(11-13-22,17-4-2-3-5-18(17)21)23-14-15-6-8-16(20)9-7-15/h2-9H,10-14H2,1H3
InChIKeyBOFWNTJGPMRLCA-UHFFFAOYSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.90
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine (CID 12694049) is 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine is CN1CCC(SCc2ccc(Cl)cc2)(c2ccccc2F)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
The InChIKey is BOFWNTJGPMRLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNS/c1-22-12-10-19(11-13-22,17-4-2-3-5-18(17)21)23-14-15-6-8-16(20)9-7-15/h2-9H,10-14H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine?
4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine has a molecular weight of 349.90 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-4-(2-fluorophenyl)-1-methylpiperidine is sourced from PubChem (CID 12694049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).