[4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol

C12H13F3N2OS — CID 71979916

IUPAC[4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol
SMILESCc1cc(-c2csc(CO)n2)c(C)n1CC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-7-3-9(10-5-19-11(4-18)16-10)8(2)17(7)6-12(13,14)15/h3,5,18H,4,6H2,1-2H3
InChIKeyZXUDMDCNAMFKER-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.28
Rot. Bonds3

About [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol

[4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol (PubChem CID 71979916) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol.

Molecular Properties

Compound Name[4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol
PubChem CID71979916
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name[4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol
SMILESCc1cc(-c2csc(CO)n2)c(C)n1CC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-7-3-9(10-5-19-11(4-18)16-10)8(2)17(7)6-12(13,14)15/h3,5,18H,4,6H2,1-2H3
InChIKeyZXUDMDCNAMFKER-UHFFFAOYSA-N
XLogP3.28
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol?
The IUPAC name of [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol (CID 71979916) is [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol.
What is the SMILES notation for [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol?
The canonical SMILES for [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol is Cc1cc(-c2csc(CO)n2)c(C)n1CC(F)(F)F.
What is the InChIKey of [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol?
The InChIKey is ZXUDMDCNAMFKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-7-3-9(10-5-19-11(4-18)16-10)8(2)17(7)6-12(13,14)15/h3,5,18H,4,6H2,1-2H3.
What are the key properties of [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol?
[4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol has a molecular weight of 290.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol is sourced from PubChem (CID 71979916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).