1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

C18H14BClF4O3 — CID 58373089

IUPAC1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3c(C(F)(F)F)ccc(Cl)c3F)ccc21
InChIInChI=1S/C18H14BClF4O3/c1-17(2)10-4-3-9(7-12(10)19(26)27-17)8-14(25)15-11(18(22,23)24)5-6-13(20)16(15)21/h3-7,26H,8H2,1-2H3
InChIKeyUSCHSYLHSWGEIJ-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.88
Rot. Bonds3

About 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373089) has the molecular formula C18H14BClF4O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373089
Molecular FormulaC18H14BClF4O3
Molecular Weight400.56 g/mol
Exact Mass400.07
IUPAC Name1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3c(C(F)(F)F)ccc(Cl)c3F)ccc21
InChIInChI=1S/C18H14BClF4O3/c1-17(2)10-4-3-9(7-12(10)19(26)27-17)8-14(25)15-11(18(22,23)24)5-6-13(20)16(15)21/h3-7,26H,8H2,1-2H3
InChIKeyUSCHSYLHSWGEIJ-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-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-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (CID 58373089) is 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is CC1(C)OB(O)c2cc(CC(=O)c3c(C(F)(F)F)ccc(Cl)c3F)ccc21.
What is the InChIKey of 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is USCHSYLHSWGEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BClF4O3/c1-17(2)10-4-3-9(7-12(10)19(26)27-17)8-14(25)15-11(18(22,23)24)5-6-13(20)16(15)21/h3-7,26H,8H2,1-2H3.
What are the key properties of 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 400.56 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).