[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid

C8H7BF4O2S — CID 164891219

IUPAC[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
SMILESCSc1cc(C(F)(F)F)cc(B(O)O)c1F
InChIInChI=1S/C8H7BF4O2S/c1-16-6-3-4(8(11,12)13)2-5(7(6)10)9(14)15/h2-3,14-15H,1H3
InChIKeyBSLFILBGMCDDMI-UHFFFAOYSA-N
MW254.01 g/mol
LogP1.25
Rot. Bonds2

About [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid

[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 164891219) has the molecular formula C8H7BF4O2S and a molecular weight of 254.01 g/mol. Its IUPAC name is [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID164891219
Molecular FormulaC8H7BF4O2S
Molecular Weight254.01 g/mol
Exact Mass254.02
IUPAC Name[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
SMILESCSc1cc(C(F)(F)F)cc(B(O)O)c1F
InChIInChI=1S/C8H7BF4O2S/c1-16-6-3-4(8(11,12)13)2-5(7(6)10)9(14)15/h2-3,14-15H,1H3
InChIKeyBSLFILBGMCDDMI-UHFFFAOYSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.01
LogP ≤ 51.25
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

2-fluoro-1,3-bis(methylsulfanyl)-5-(trifluoromethyl)benzene
CID 164892485
[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid
CID 164891316
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
(5-ethoxy-2-fluoro-3-methylsulfanylphenyl)boronic acid
CID 164894632
2-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 141180792
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
[2-fluoro-3-methylsulfanyl-6-(trifluoromethyl)phenyl]boronic acid
CID 171368263
2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoic acid;2-methylsulfanyl-4,6-bis(trifluoromethyl)benzoyl chloride
CID 160775976
(4-fluoro-2-methylsulfanylphenyl)boronic acid
CID 53216523
(3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid
CID 164892851
1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene
CID 119011325

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid (CID 164891219) is [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid is CSc1cc(C(F)(F)F)cc(B(O)O)c1F.
What is the InChIKey of [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is BSLFILBGMCDDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF4O2S/c1-16-6-3-4(8(11,12)13)2-5(7(6)10)9(14)15/h2-3,14-15H,1H3.
What are the key properties of [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 254.01 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 164891219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).