[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid

C9H9BF4O2S — CID 22170959

IUPAC[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
SMILESCc1cc(F)c(B(O)O)cc1SCC(F)(F)F
InChIInChI=1S/C9H9BF4O2S/c1-5-2-7(11)6(10(15)16)3-8(5)17-4-9(12,13)14/h2-3,15-16H,4H2,1H3
InChIKeyUUMBKCVJCRBIJK-UHFFFAOYSA-N
MW268.04 g/mol
LogP1.47
Rot. Bonds3

About [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid

[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid (PubChem CID 22170959) has the molecular formula C9H9BF4O2S and a molecular weight of 268.04 g/mol. Its IUPAC name is [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
PubChem CID22170959
Molecular FormulaC9H9BF4O2S
Molecular Weight268.04 g/mol
Exact Mass268.04
IUPAC Name[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
SMILESCc1cc(F)c(B(O)O)cc1SCC(F)(F)F
InChIInChI=1S/C9H9BF4O2S/c1-5-2-7(11)6(10(15)16)3-8(5)17-4-9(12,13)14/h2-3,15-16H,4H2,1H3
InChIKeyUUMBKCVJCRBIJK-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.04
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 144760462
5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 176914050
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one
CID 123248438
4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 90239783
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 123790336
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
CID 146271200
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methylimidazole-4-carbaldehyde
CID 130332411
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-imine
CID 146931168

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid (CID 22170959) is [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid is Cc1cc(F)c(B(O)O)cc1SCC(F)(F)F.
What is the InChIKey of [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid?
The InChIKey is UUMBKCVJCRBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF4O2S/c1-5-2-7(11)6(10(15)16)3-8(5)17-4-9(12,13)14/h2-3,15-16H,4H2,1H3.
What are the key properties of [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid?
[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid has a molecular weight of 268.04 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid is sourced from PubChem (CID 22170959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).