1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine

C15H20F3NS — CID 18722978

IUPAC1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3NS/c1-19-10-7-14(8-11-19)20-13-4-2-12(3-5-13)6-9-15(16,17)18/h2-5,14H,6-11H2,1H3
InChIKeyBELKYQVXUGHJAK-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.37
Rot. Bonds4

About 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine

1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine (PubChem CID 18722978) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine.

Molecular Properties

Compound Name1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine
PubChem CID18722978
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC Name1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3NS/c1-19-10-7-14(8-11-19)20-13-4-2-12(3-5-13)6-9-15(16,17)18/h2-5,14H,6-11H2,1H3
InChIKeyBELKYQVXUGHJAK-UHFFFAOYSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine?
The IUPAC name of 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine (CID 18722978) is 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine.
What is the SMILES notation for 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine?
The canonical SMILES for 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine is CN1CCC(Sc2ccc(CCC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine?
The InChIKey is BELKYQVXUGHJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-19-10-7-14(8-11-19)20-13-4-2-12(3-5-13)6-9-15(16,17)18/h2-5,14H,6-11H2,1H3.
What are the key properties of 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine?
1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine has a molecular weight of 303.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(3,3,3-trifluoropropyl)phenyl]sulfanylpiperidine is sourced from PubChem (CID 18722978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).