1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone

C17H13BF4O3 — CID 157261671

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OCC2)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H13BF4O3/c19-12-3-4-13(14(9-12)17(20,21)22)16(23)8-10-1-2-11-5-6-25-18(24)15(11)7-10/h1-4,7,9,24H,5-6,8H2
InChIKeyKPQKINQASVVMKB-UHFFFAOYSA-N
MW352.09 g/mol
LogP2.53
Rot. Bonds3

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone (PubChem CID 157261671) has the molecular formula C17H13BF4O3 and a molecular weight of 352.09 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
PubChem CID157261671
Molecular FormulaC17H13BF4O3
Molecular Weight352.09 g/mol
Exact Mass352.09
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OCC2)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H13BF4O3/c19-12-3-4-13(14(9-12)17(20,21)22)16(23)8-10-1-2-11-5-6-25-18(24)15(11)7-10/h1-4,7,9,24H,5-6,8H2
InChIKeyKPQKINQASVVMKB-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone (CID 157261671) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone is O=C(Cc1ccc2c(c1)B(O)OCC2)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The InChIKey is KPQKINQASVVMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BF4O3/c19-12-3-4-13(14(9-12)17(20,21)22)16(23)8-10-1-2-11-5-6-25-18(24)15(11)7-10/h1-4,7,9,24H,5-6,8H2.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone has a molecular weight of 352.09 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone is sourced from PubChem (CID 157261671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).