4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol

C18H18F3NOS — CID 141351555

IUPAC4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol
SMILESOc1ccc(N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C18H18F3NOS/c19-18(20,21)13-1-7-16(8-2-13)24-17-9-11-22(12-10-17)14-3-5-15(23)6-4-14/h1-8,17,23H,9-12H2
InChIKeyIETGMAYMCKAKPM-UHFFFAOYSA-N
MW353.41 g/mol
LogP5.17
Rot. Bonds3

About 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol

4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol (PubChem CID 141351555) has the molecular formula C18H18F3NOS and a molecular weight of 353.41 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol
PubChem CID141351555
Molecular FormulaC18H18F3NOS
Molecular Weight353.41 g/mol
Exact Mass353.11
IUPAC Name4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol
SMILESOc1ccc(N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C18H18F3NOS/c19-18(20,21)13-1-7-16(8-2-13)24-17-9-11-22(12-10-17)14-3-5-15(23)6-4-14/h1-8,17,23H,9-12H2
InChIKeyIETGMAYMCKAKPM-UHFFFAOYSA-N
XLogP5.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol?
The IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol (CID 141351555) is 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol.
What is the SMILES notation for 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol?
The canonical SMILES for 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol is Oc1ccc(N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol?
The InChIKey is IETGMAYMCKAKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NOS/c19-18(20,21)13-1-7-16(8-2-13)24-17-9-11-22(12-10-17)14-3-5-15(23)6-4-14/h1-8,17,23H,9-12H2.
What are the key properties of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol?
4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol has a molecular weight of 353.41 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol is sourced from PubChem (CID 141351555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).