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

C12H12F2N2O4 — CID 107480374

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N(CCO)CC(F)F)oc2c1
InChIInChI=1S/C12H12F2N2O4/c13-10(14)6-16(3-4-17)12-15-8-2-1-7(11(18)19)5-9(8)20-12/h1-2,5,10,17H,3-4,6H2,(H,18,19)
InChIKeyFOKABKBISKAFFS-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.59
Rot. Bonds6

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

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 107480374) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID107480374
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N(CCO)CC(F)F)oc2c1
InChIInChI=1S/C12H12F2N2O4/c13-10(14)6-16(3-4-17)12-15-8-2-1-7(11(18)19)5-9(8)20-12/h1-2,5,10,17H,3-4,6H2,(H,18,19)
InChIKeyFOKABKBISKAFFS-UHFFFAOYSA-N
XLogP1.59
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 107480374) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N(CCO)CC(F)F)oc2c1.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is FOKABKBISKAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c13-10(14)6-16(3-4-17)12-15-8-2-1-7(11(18)19)5-9(8)20-12/h1-2,5,10,17H,3-4,6H2,(H,18,19).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 107480374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).