2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole

C18H22ClF3N2OS — CID 118540422

IUPAC2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(SC3CCN(CC(F)(F)F)CC3)c2o1
InChIInChI=1S/C18H22ClF3N2OS/c1-17(2,3)16-23-13-5-4-12(19)15(14(13)25-16)26-11-6-8-24(9-7-11)10-18(20,21)22/h4-5,11H,6-10H2,1-3H3
InChIKeyHBKQHWXOOOAIJK-UHFFFAOYSA-N
MW406.90 g/mol
LogP5.90
Rot. Bonds3

About 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole

2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole (PubChem CID 118540422) has the molecular formula C18H22ClF3N2OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole
PubChem CID118540422
Molecular FormulaC18H22ClF3N2OS
Molecular Weight406.90 g/mol
Exact Mass406.11
IUPAC Name2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(SC3CCN(CC(F)(F)F)CC3)c2o1
InChIInChI=1S/C18H22ClF3N2OS/c1-17(2,3)16-23-13-5-4-12(19)15(14(13)25-16)26-11-6-8-24(9-7-11)10-18(20,21)22/h4-5,11H,6-10H2,1-3H3
InChIKeyHBKQHWXOOOAIJK-UHFFFAOYSA-N
XLogP5.90
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole (CID 118540422) is 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(SC3CCN(CC(F)(F)F)CC3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole?
The InChIKey is HBKQHWXOOOAIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2OS/c1-17(2,3)16-23-13-5-4-12(19)15(14(13)25-16)26-11-6-8-24(9-7-11)10-18(20,21)22/h4-5,11H,6-10H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole has a molecular weight of 406.90 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 118540422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).