2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid

C12H11F3N2O4 — CID 107480429

IUPAC2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N(CCO)CC(F)(F)F)oc2c1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-17(3-4-18)11-16-8-2-1-7(10(19)20)5-9(8)21-11/h1-2,5,18H,3-4,6H2,(H,19,20)
InChIKeyLXCKLPCIYFGQJV-UHFFFAOYSA-N
MW304.22 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid

2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 107480429) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID107480429
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N(CCO)CC(F)(F)F)oc2c1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-17(3-4-18)11-16-8-2-1-7(10(19)20)5-9(8)21-11/h1-2,5,18H,3-4,6H2,(H,19,20)
InChIKeyLXCKLPCIYFGQJV-UHFFFAOYSA-N
XLogP1.89
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 107480429) is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N(CCO)CC(F)(F)F)oc2c1.
What is the InChIKey of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is LXCKLPCIYFGQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)6-17(3-4-18)11-16-8-2-1-7(10(19)20)5-9(8)21-11/h1-2,5,18H,3-4,6H2,(H,19,20).
What are the key properties of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 304.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 107480429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).