4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one

C13H13F3N2O2S — CID 106380821

IUPAC4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC(O)c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)9-3-1-8(2-4-9)11(19)6-17-5-10-7-21-12(20)18-10/h1-4,7,11,17,19H,5-6H2,(H,18,20)
InChIKeyPLUYCIHAUPLYHA-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.28
Rot. Bonds5

About 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380821) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380821
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC(O)c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)9-3-1-8(2-4-9)11(19)6-17-5-10-7-21-12(20)18-10/h1-4,7,11,17,19H,5-6H2,(H,18,20)
InChIKeyPLUYCIHAUPLYHA-UHFFFAOYSA-N
XLogP2.28
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-hydroxy-2-naphthalen-2-ylethyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380825
4-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380956
4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380922
2-(pyridin-4-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60899811
N-[2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]methanesulfonamide
CID 60909343
2-(methylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60903965
N'-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(2-methylpropyl)oxamide
CID 90534872
2-(cyclobutylmethylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60901206
4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
(1S)-2-[(2-methoxyphenyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 46893460
2-(4-methoxybutylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60969600
1-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95368354

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106380821) is 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCC(O)c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is PLUYCIHAUPLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)9-3-1-8(2-4-9)11(19)6-17-5-10-7-21-12(20)18-10/h1-4,7,11,17,19H,5-6H2,(H,18,20).
What are the key properties of 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 318.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).