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

C10H13F3N2O2S — CID 80997195

IUPAC3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid
SMILESCc1nc(CN(C)CC(C(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C10H13F3N2O2S/c1-6-14-7(5-18-6)3-15(2)4-8(9(16)17)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,16,17)
InChIKeyUCXNQOSVRVVTQN-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.15
Rot. Bonds5

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

3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid (PubChem CID 80997195) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid
PubChem CID80997195
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid
SMILESCc1nc(CN(C)CC(C(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C10H13F3N2O2S/c1-6-14-7(5-18-6)3-15(2)4-8(9(16)17)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,16,17)
InChIKeyUCXNQOSVRVVTQN-UHFFFAOYSA-N
XLogP2.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid (CID 80997195) is 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid is Cc1nc(CN(C)CC(C(=O)O)C(F)(F)F)cs1.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid?
The InChIKey is UCXNQOSVRVVTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6-14-7(5-18-6)3-15(2)4-8(9(16)17)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.15, 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-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid is sourced from PubChem (CID 80997195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).