[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate

C9H4BrF7O3S — CID 168943317

IUPAC[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccc(F)c(Br)c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4BrF7O3S/c10-5-3-4(1-2-6(5)11)7(8(12,13)14)20-21(18,19)9(15,16)17/h1-3,7H
InChIKeyIQJNQGFAQRLVLO-UHFFFAOYSA-N
MW405.09 g/mol
LogP4.06
Rot. Bonds3

About [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate

[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate (PubChem CID 168943317) has the molecular formula C9H4BrF7O3S and a molecular weight of 405.09 g/mol. Its IUPAC name is [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
PubChem CID168943317
Molecular FormulaC9H4BrF7O3S
Molecular Weight405.09 g/mol
Exact Mass403.90
IUPAC Name[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccc(F)c(Br)c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4BrF7O3S/c10-5-3-4(1-2-6(5)11)7(8(12,13)14)20-21(18,19)9(15,16)17/h1-3,7H
InChIKeyIQJNQGFAQRLVLO-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 54.06
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

[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate
CID 118910980
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
CID 118361867
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397471
2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene
CID 79743401
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
CID 79737356
2-bromo-4-(dichloromethyl)-1-fluorobenzene
CID 70539346
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827624
2-(3-bromo-4-fluorophenyl)pentan-3-one
CID 79308165
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate (CID 168943317) is [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate is O=S(=O)(OC(c1ccc(F)c(Br)c1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The InChIKey is IQJNQGFAQRLVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF7O3S/c10-5-3-4(1-2-6(5)11)7(8(12,13)14)20-21(18,19)9(15,16)17/h1-3,7H.
What are the key properties of [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate has a molecular weight of 405.09 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 168943317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).