1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate

C10H9F5O3S — CID 102621628

IUPAC1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate
SMILESCc1cc(F)c(C(C)OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C10H9F5O3S/c1-5-3-9(12)7(4-8(5)11)6(2)18-19(16,17)10(13,14)15/h3-4,6H,1-2H3
InChIKeyQWUPHGVMGCLVJB-UHFFFAOYSA-N
MW304.24 g/mol
LogP3.20
Rot. Bonds3

About 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate

1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate (PubChem CID 102621628) has the molecular formula C10H9F5O3S and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate
PubChem CID102621628
Molecular FormulaC10H9F5O3S
Molecular Weight304.24 g/mol
Exact Mass304.02
IUPAC Name1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate
SMILESCc1cc(F)c(C(C)OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C10H9F5O3S/c1-5-3-9(12)7(4-8(5)11)6(2)18-19(16,17)10(13,14)15/h3-4,6H,1-2H3
InChIKeyQWUPHGVMGCLVJB-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
CID 124636879
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
propan-2-yl trifluoromethanesulfonate
CID 10877967
1-(2,5-difluoro-4-methylphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82710749
1-(5-fluoro-6-methyl-1-benzofuran-3-yl)ethyl methanesulfonate
CID 118564142
(1S)-1-(2,4-difluoro-5-methylphenyl)ethanol
CID 82759306
(1S)-2-amino-1-(2,5-difluoro-4-methylphenyl)ethanol
CID 83001188
1-[1-(2,5-difluoro-4-methylphenyl)ethyl]-2-methylpiperidine-2-carboxylic acid
CID 104599257
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate
CID 22760240
2-[1-(2,5-difluoro-4-methylphenyl)ethylamino]ethyl carbamate
CID 83210980

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate (CID 102621628) is 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate is Cc1cc(F)c(C(C)OS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate?
The InChIKey is QWUPHGVMGCLVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O3S/c1-5-3-9(12)7(4-8(5)11)6(2)18-19(16,17)10(13,14)15/h3-4,6H,1-2H3.
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate?
1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate has a molecular weight of 304.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 102621628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).