2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid

C10H13F3N2O2S — CID 80574784

IUPAC2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)N(CC(F)(F)F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C10H13F3N2O2S/c1-6(2)15(5-10(11,12)13)9-14-7(4-18-9)3-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyWQPMVYOJPVTIAS-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.55
Rot. Bonds5

About 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80574784) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80574784
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)N(CC(F)(F)F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C10H13F3N2O2S/c1-6(2)15(5-10(11,12)13)9-14-7(4-18-9)3-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyWQPMVYOJPVTIAS-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 80574784) is 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid is CC(C)N(CC(F)(F)F)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WQPMVYOJPVTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6(2)15(5-10(11,12)13)9-14-7(4-18-9)3-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 282.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80574784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).