3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid

C9H11F3N2O2S — CID 79789661

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNC(C)(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O2S/c1-5-13-3-6(17-5)4-14-8(2,7(15)16)9(10,11)12/h3,14H,4H2,1-2H3,(H,15,16)
InChIKeyNTZPSBJEPQNIRT-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.95
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (PubChem CID 79789661) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
PubChem CID79789661
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNC(C)(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O2S/c1-5-13-3-6(17-5)4-14-8(2,7(15)16)9(10,11)12/h3,14H,4H2,1-2H3,(H,15,16)
InChIKeyNTZPSBJEPQNIRT-UHFFFAOYSA-N
XLogP1.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (CID 79789661) is 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is Cc1ncc(CNC(C)(C(=O)O)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The InChIKey is NTZPSBJEPQNIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5-13-3-6(17-5)4-14-8(2,7(15)16)9(10,11)12/h3,14H,4H2,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 79789661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).