chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone

C20H22BCl2F3O — CID 123455522

IUPACchloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESCB1CCc2ccc(CC(=O)c3ccccc3C(F)(F)F)cc21.CCl.CCl
InChIInChI=1S/C18H16BF3O.2CH3Cl/c1-19-9-8-13-7-6-12(10-16(13)19)11-17(23)14-4-2-3-5-15(14)18(20,21)22;2*1-2/h2-7,10H,8-9,11H2,1H3;2*1H3
InChIKeyFELALCFYLQIPDW-UHFFFAOYSA-N
MW417.11 g/mol
LogP5.73
Rot. Bonds3

About chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone

chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 123455522) has the molecular formula C20H22BCl2F3O and a molecular weight of 417.11 g/mol. Its IUPAC name is chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Namechloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID123455522
Molecular FormulaC20H22BCl2F3O
Molecular Weight417.11 g/mol
Exact Mass416.11
IUPAC Namechloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESCB1CCc2ccc(CC(=O)c3ccccc3C(F)(F)F)cc21.CCl.CCl
InChIInChI=1S/C18H16BF3O.2CH3Cl/c1-19-9-8-13-7-6-12(10-16(13)19)11-17(23)14-4-2-3-5-15(14)18(20,21)22;2*1-2/h2-7,10H,8-9,11H2,1H3;2*1H3
InChIKeyFELALCFYLQIPDW-UHFFFAOYSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.11
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
CID 58404267
2-(3-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 61078244
2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 58404299
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 157261671
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 159419084
2-(2,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63411438
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 35341141
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 79539404
3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 24725996

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (CID 123455522) is chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone is CB1CCc2ccc(CC(=O)c3ccccc3C(F)(F)F)cc21.CCl.CCl.
What is the InChIKey of chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FELALCFYLQIPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BF3O.2CH3Cl/c1-19-9-8-13-7-6-12(10-16(13)19)11-17(23)14-4-2-3-5-15(14)18(20,21)22;2*1-2/h2-7,10H,8-9,11H2,1H3;2*1H3.
What are the key properties of chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 417.11 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 123455522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).