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

C10H13F3N2O2S — CID 55147088

IUPAC4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
SMILESCc1nc(CN(C)C(CC(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C10H13F3N2O2S/c1-6-14-7(5-18-6)4-15(2)8(3-9(16)17)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,16,17)
InChIKeyOIULFBDFEKXMJD-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.29
Rot. Bonds5

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

4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid (PubChem CID 55147088) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
PubChem CID55147088
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
SMILESCc1nc(CN(C)C(CC(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C10H13F3N2O2S/c1-6-14-7(5-18-6)4-15(2)8(3-9(16)17)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,16,17)
InChIKeyOIULFBDFEKXMJD-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid (CID 55147088) is 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid is Cc1nc(CN(C)C(CC(=O)O)C(F)(F)F)cs1.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
The InChIKey is OIULFBDFEKXMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6-14-7(5-18-6)4-15(2)8(3-9(16)17)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid?
4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 55147088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).