3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid

C9H11F3N2O2S — CID 80996867

IUPAC3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
SMILESCN(Cc1cscn1)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-14(2-6-4-17-5-13-6)3-7(8(15)16)9(10,11)12/h4-5,7H,2-3H2,1H3,(H,15,16)
InChIKeyOJFZFAXPCXDCRX-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.84
Rot. Bonds5

About 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid (PubChem CID 80996867) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
PubChem CID80996867
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
SMILESCN(Cc1cscn1)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-14(2-6-4-17-5-13-6)3-7(8(15)16)9(10,11)12/h4-5,7H,2-3H2,1H3,(H,15,16)
InChIKeyOJFZFAXPCXDCRX-UHFFFAOYSA-N
XLogP1.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3-[methyl(1,3-thiazol-4-ylmethyl)amino]propanoic acid
CID 63068315
2,2,2-trifluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 62729172
3-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-one
CID 79395276
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
CID 80996963
2,2,3,3,3-pentafluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 114038182
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 64996041
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146900
N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 62427011
3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid
CID 64896543
2-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-ol
CID 114495556

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid (CID 80996867) is 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid is CN(Cc1cscn1)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid?
The InChIKey is OJFZFAXPCXDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-14(2-6-4-17-5-13-6)3-7(8(15)16)9(10,11)12/h4-5,7H,2-3H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid is sourced from PubChem (CID 80996867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).