1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol

C12H17F3N2OS — CID 84586509

IUPAC1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol
SMILESCc1nc(CN2CCCC2C(O)C(F)(F)F)sc1C
InChIInChI=1S/C12H17F3N2OS/c1-7-8(2)19-10(16-7)6-17-5-3-4-9(17)11(18)12(13,14)15/h9,11,18H,3-6H2,1-2H3
InChIKeyWIJPUYDHXJHGGF-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.65
Rot. Bonds3

About 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol

1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol (PubChem CID 84586509) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol
PubChem CID84586509
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol
SMILESCc1nc(CN2CCCC2C(O)C(F)(F)F)sc1C
InChIInChI=1S/C12H17F3N2OS/c1-7-8(2)19-10(16-7)6-17-5-3-4-9(17)11(18)12(13,14)15/h9,11,18H,3-6H2,1-2H3
InChIKeyWIJPUYDHXJHGGF-UHFFFAOYSA-N
XLogP2.65
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol (CID 84586509) is 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol is Cc1nc(CN2CCCC2C(O)C(F)(F)F)sc1C.
What is the InChIKey of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is WIJPUYDHXJHGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-7-8(2)19-10(16-7)6-17-5-3-4-9(17)11(18)12(13,14)15/h9,11,18H,3-6H2,1-2H3.
What are the key properties of 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol?
1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 294.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 84586509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).