4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

C13H15BF3NO3 — CID 147209118

IUPAC4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C13H15BF3NO3/c1-8-3-2-4-9-7-10(14(20)21-12(8)9)18-11(19)5-6-13(15,16)17/h2-4,10,20H,5-7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyCEVSBLIEGJEESH-JTQLQIEISA-N
MW301.07 g/mol
LogP1.78
Rot. Bonds3

About 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (PubChem CID 147209118) has the molecular formula C13H15BF3NO3 and a molecular weight of 301.07 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
PubChem CID147209118
Molecular FormulaC13H15BF3NO3
Molecular Weight301.07 g/mol
Exact Mass301.11
IUPAC Name4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
SMILESCc1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C13H15BF3NO3/c1-8-3-2-4-9-7-10(14(20)21-12(8)9)18-11(19)5-6-13(15,16)17/h2-4,10,20H,5-7H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyCEVSBLIEGJEESH-JTQLQIEISA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (CID 147209118) is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is Cc1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The InChIKey is CEVSBLIEGJEESH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BF3NO3/c1-8-3-2-4-9-7-10(14(20)21-12(8)9)18-11(19)5-6-13(15,16)17/h2-4,10,20H,5-7H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide has a molecular weight of 301.07 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is sourced from PubChem (CID 147209118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).