sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C13H12BF3NNaO5 — CID 140925483

IUPACsodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESO=C(CCC(F)(F)F)NC1Cc2cccc(C(=O)[O-])c2OB1O.[Na+]
InChIInChI=1S/C13H13BF3NO5.Na/c15-13(16,17)5-4-10(19)18-9-6-7-2-1-3-8(12(20)21)11(7)23-14(9)22;/h1-3,9,22H,4-6H2,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyIAJZJGCKUGXQAT-UHFFFAOYSA-M
MW353.04 g/mol
LogP-3.16
Rot. Bonds4

About sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140925483) has the molecular formula C13H12BF3NNaO5 and a molecular weight of 353.04 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140925483
Molecular FormulaC13H12BF3NNaO5
Molecular Weight353.04 g/mol
Exact Mass353.07
IUPAC Namesodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESO=C(CCC(F)(F)F)NC1Cc2cccc(C(=O)[O-])c2OB1O.[Na+]
InChIInChI=1S/C13H13BF3NO5.Na/c15-13(16,17)5-4-10(19)18-9-6-7-2-1-3-8(12(20)21)11(7)23-14(9)22;/h1-3,9,22H,4-6H2,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyIAJZJGCKUGXQAT-UHFFFAOYSA-M
XLogP-3.16
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.04
LogP ≤ 5-3.16
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 sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140925483) is sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is O=C(CCC(F)(F)F)NC1Cc2cccc(C(=O)[O-])c2OB1O.[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is IAJZJGCKUGXQAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13BF3NO5.Na/c15-13(16,17)5-4-10(19)18-9-6-7-2-1-3-8(12(20)21)11(7)23-14(9)22;/h1-3,9,22H,4-6H2,(H,18,19)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 353.04 g/mol, XLogP of -3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140925483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).