2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate

C13H13BF3NO5 — CID 145400184

IUPAC2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
SMILESCc1c(C(=O)NCC(=O)OCC(F)(F)F)ccc2c1B(O)OC2
InChIInChI=1S/C13H13BF3NO5/c1-7-9(3-2-8-5-23-14(21)11(7)8)12(20)18-4-10(19)22-6-13(15,16)17/h2-3,21H,4-6H2,1H3,(H,18,20)
InChIKeyDCSGZYDMOOYCGA-UHFFFAOYSA-N
MW331.06 g/mol
LogP0.05
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate

2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate (PubChem CID 145400184) has the molecular formula C13H13BF3NO5 and a molecular weight of 331.06 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
PubChem CID145400184
Molecular FormulaC13H13BF3NO5
Molecular Weight331.06 g/mol
Exact Mass331.08
IUPAC Name2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
SMILESCc1c(C(=O)NCC(=O)OCC(F)(F)F)ccc2c1B(O)OC2
InChIInChI=1S/C13H13BF3NO5/c1-7-9(3-2-8-5-23-14(21)11(7)8)12(20)18-4-10(19)22-6-13(15,16)17/h2-3,21H,4-6H2,1H3,(H,18,20)
InChIKeyDCSGZYDMOOYCGA-UHFFFAOYSA-N
XLogP0.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.06
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate (CID 145400184) is 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate is Cc1c(C(=O)NCC(=O)OCC(F)(F)F)ccc2c1B(O)OC2.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
The InChIKey is DCSGZYDMOOYCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BF3NO5/c1-7-9(3-2-8-5-23-14(21)11(7)8)12(20)18-4-10(19)22-6-13(15,16)17/h2-3,21H,4-6H2,1H3,(H,18,20).
What are the key properties of 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate?
2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate has a molecular weight of 331.06 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate is sourced from PubChem (CID 145400184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).