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

C10H13F3N2O2S — CID 103263545

IUPAC3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid
SMILESCc1cnc(C(C)NCC(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C10H13F3N2O2S/c1-5-3-15-8(18-5)6(2)14-4-7(9(16)17)10(11,12)13/h3,6-7,14H,4H2,1-2H3,(H,16,17)
InChIKeyBHTGDAFUAMEFOH-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.37
Rot. Bonds5

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

3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid (PubChem CID 103263545) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid
PubChem CID103263545
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid
SMILESCc1cnc(C(C)NCC(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C10H13F3N2O2S/c1-5-3-15-8(18-5)6(2)14-4-7(9(16)17)10(11,12)13/h3,6-7,14H,4H2,1-2H3,(H,16,17)
InChIKeyBHTGDAFUAMEFOH-UHFFFAOYSA-N
XLogP2.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.37
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-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid (CID 103263545) is 3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid is Cc1cnc(C(C)NCC(C(=O)O)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid?
The InChIKey is BHTGDAFUAMEFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-5-3-15-8(18-5)6(2)14-4-7(9(16)17)10(11,12)13/h3,6-7,14H,4H2,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.37, 5 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-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid is sourced from PubChem (CID 103263545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).