1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol

C13H13F3NOS+ — CID 162540484

IUPAC1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol
SMILESCc1c[s+](C(C)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3NOS/c1-8-7-19(9(2)18)12(17-8)10-3-5-11(6-4-10)13(14,15)16/h3-7,9,18H,1-2H3/q+1
InChIKeyBKYVTQUMFOJIPA-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.34
Rot. Bonds2

About 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol

1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol (PubChem CID 162540484) has the molecular formula C13H13F3NOS+ and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol
PubChem CID162540484
Molecular FormulaC13H13F3NOS+
Molecular Weight288.31 g/mol
Exact Mass288.07
IUPAC Name1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol
SMILESCc1c[s+](C(C)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3NOS/c1-8-7-19(9(2)18)12(17-8)10-3-5-11(6-4-10)13(14,15)16/h3-7,9,18H,1-2H3/q+1
InChIKeyBKYVTQUMFOJIPA-UHFFFAOYSA-N
XLogP4.34
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-Benzyl-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-ol
CID 3363949
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-2-phenyl-5H-1,3-thiazol-4-ol
CID 135078969
Hydroxyphenyl-thiazoline
CID 129830028
1-[2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol
CID 68199502
[4-Propyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methanol
CID 71049141
[4-Butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methanol
CID 71053568
[4-Methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methanol
CID 71053768
1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate
CID 134241466
[2-(2-Fluorophenyl)-4,5-dihydro-1,3-thiazol-4-yl]methanol
CID 141363840
methyl N-(3-methylbut-1-en-2-yl)-4-(trifluoromethyl)benzenecarboximidothioate;propan-1-ol
CID 142277134
ethane;(4E)-5-methylidene-4-pentan-2-ylidene-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 142394309
1-[2-[4-(trifluoromethyl)phenyl]-5H-cyclohepta[d][1,3]thiazol-7-yl]ethanol
CID 142923119

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol?
The IUPAC name of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol (CID 162540484) is 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol?
The canonical SMILES for 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol is Cc1c[s+](C(C)O)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol?
The InChIKey is BKYVTQUMFOJIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3NOS/c1-8-7-19(9(2)18)12(17-8)10-3-5-11(6-4-10)13(14,15)16/h3-7,9,18H,1-2H3/q+1.
What are the key properties of 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol?
1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol has a molecular weight of 288.31 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 162540484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).