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

C9H11F3N2O2S — CID 80574850

IUPAC2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(CC(F)(F)F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C9H11F3N2O2S/c1-2-14(5-9(10,11)12)8-13-6(4-17-8)3-7(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyKZXVAAGVVUBURC-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.16
Rot. Bonds5

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

2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80574850) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80574850
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(CC(F)(F)F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C9H11F3N2O2S/c1-2-14(5-9(10,11)12)8-13-6(4-17-8)3-7(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyKZXVAAGVVUBURC-UHFFFAOYSA-N
XLogP2.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 80574850) is 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid is CCN(CC(F)(F)F)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KZXVAAGVVUBURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-2-14(5-9(10,11)12)8-13-6(4-17-8)3-7(15)16/h4H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 268.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80574850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).