4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline

C18H21FN2S — CID 68683114

IUPAC4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline
SMILESCNc1ccc(Sc2ccc(F)cc2C2CCNCC2)cc1
InChIInChI=1S/C18H21FN2S/c1-20-15-3-5-16(6-4-15)22-18-7-2-14(19)12-17(18)13-8-10-21-11-9-13/h2-7,12-13,20-21H,8-11H2,1H3
InChIKeyJKWZKHMFQCUEDD-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.49
Rot. Bonds4

About 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline

4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline (PubChem CID 68683114) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline.

Molecular Properties

Compound Name4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline
PubChem CID68683114
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline
SMILESCNc1ccc(Sc2ccc(F)cc2C2CCNCC2)cc1
InChIInChI=1S/C18H21FN2S/c1-20-15-3-5-16(6-4-15)22-18-7-2-14(19)12-17(18)13-8-10-21-11-9-13/h2-7,12-13,20-21H,8-11H2,1H3
InChIKeyJKWZKHMFQCUEDD-UHFFFAOYSA-N
XLogP4.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline?
The IUPAC name of 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline (CID 68683114) is 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline.
What is the SMILES notation for 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline?
The canonical SMILES for 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline is CNc1ccc(Sc2ccc(F)cc2C2CCNCC2)cc1.
What is the InChIKey of 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline?
The InChIKey is JKWZKHMFQCUEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-20-15-3-5-16(6-4-15)22-18-7-2-14(19)12-17(18)13-8-10-21-11-9-13/h2-7,12-13,20-21H,8-11H2,1H3.
What are the key properties of 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline?
4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline has a molecular weight of 316.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline is sourced from PubChem (CID 68683114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).