2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H13BF3NO5 — CID 140925484

IUPAC2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H13BF3NO5/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)
InChIKeySNFLYONXWNDCMV-UHFFFAOYSA-N
MW331.06 g/mol
LogP1.17
Rot. Bonds4

About 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140925484) has the molecular formula C13H13BF3NO5 and a molecular weight of 331.06 g/mol. Its IUPAC name is 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140925484
Molecular FormulaC13H13BF3NO5
Molecular Weight331.06 g/mol
Exact Mass331.08
IUPAC Name2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H13BF3NO5/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)
InChIKeySNFLYONXWNDCMV-UHFFFAOYSA-N
XLogP1.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.06
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140925484) is 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CCC(F)(F)F)NC1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SNFLYONXWNDCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BF3NO5/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).
What are the key properties of 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 331.06 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4,4,4-trifluorobutanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140925484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).