methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate

C9H11F3N2O2S — CID 165459103

IUPACmethyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1csc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S/c1-5(7(15)16-2)13-3-6-4-17-8(14-6)9(10,11)12/h4-5,13H,3H2,1-2H3
InChIKeyAPBMPYHDJKONHW-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.81
Rot. Bonds4

About methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate

methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate (PubChem CID 165459103) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate
PubChem CID165459103
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Namemethyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1csc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S/c1-5(7(15)16-2)13-3-6-4-17-8(14-6)9(10,11)12/h4-5,13H,3H2,1-2H3
InChIKeyAPBMPYHDJKONHW-UHFFFAOYSA-N
XLogP1.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
CID 120913274
methyl (2S)-2-[(4-carbamoylthiophen-2-yl)methylamino]propanoate
CID 79613507
4-ethyl-2-(trifluoromethyl)-1,3-thiazole
CID 23533400
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115592259
[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 118988320
methyl 2-[(6-methoxy-2-pyridinyl)methylamino]propanoate
CID 63986668
2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 43466795
methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
CID 61018262
(2R)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-4-methylpentanoic acid
CID 120511468
methyl 2-phenyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]acetate
CID 62109656
methyl (2S)-2-(quinolin-2-ylmethylamino)propanoate
CID 61141163
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate?
The IUPAC name of methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate (CID 165459103) is methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate.
What is the SMILES notation for methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate?
The canonical SMILES for methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate is COC(=O)C(C)NCc1csc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate?
The InChIKey is APBMPYHDJKONHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5(7(15)16-2)13-3-6-4-17-8(14-6)9(10,11)12/h4-5,13H,3H2,1-2H3.
What are the key properties of methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate?
methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate has a molecular weight of 268.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate is sourced from PubChem (CID 165459103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).