1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

C17H14BClF2O3 — CID 58373114

IUPAC1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3c(F)ccc(F)c3Cl)ccc21
InChIInChI=1S/C17H14BClF2O3/c1-17(2)10-4-3-9(7-11(10)18(23)24-17)8-14(22)15-12(20)5-6-13(21)16(15)19/h3-7,23H,8H2,1-2H3
InChIKeyANARJHUEJUWSMX-UHFFFAOYSA-N
MW350.56 g/mol
LogP3.00
Rot. Bonds3

About 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373114) has the molecular formula C17H14BClF2O3 and a molecular weight of 350.56 g/mol. Its IUPAC name is 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373114
Molecular FormulaC17H14BClF2O3
Molecular Weight350.56 g/mol
Exact Mass350.07
IUPAC Name1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCC1(C)OB(O)c2cc(CC(=O)c3c(F)ccc(F)c3Cl)ccc21
InChIInChI=1S/C17H14BClF2O3/c1-17(2)10-4-3-9(7-11(10)18(23)24-17)8-14(22)15-12(20)5-6-13(21)16(15)19/h3-7,23H,8H2,1-2H3
InChIKeyANARJHUEJUWSMX-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (CID 58373114) is 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is CC1(C)OB(O)c2cc(CC(=O)c3c(F)ccc(F)c3Cl)ccc21.
What is the InChIKey of 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is ANARJHUEJUWSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BClF2O3/c1-17(2)10-4-3-9(7-11(10)18(23)24-17)8-14(22)15-12(20)5-6-13(21)16(15)19/h3-7,23H,8H2,1-2H3.
What are the key properties of 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 350.56 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,6-difluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).