1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate

C7H11BrF6O3S — CID 174777913

IUPAC1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESCCCCBr.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H9Br.C3H2F6O3S/c1-2-3-4-5;4-2(5,6)1-12-13(10,11)3(7,8)9/h2-4H2,1H3;1H2
InChIKeyPHBLJAOHTHYECB-UHFFFAOYSA-N
MW369.12 g/mol
LogP3.60
Rot. Bonds4

About 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate

1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 174777913) has the molecular formula C7H11BrF6O3S and a molecular weight of 369.12 g/mol. Its IUPAC name is 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID174777913
Molecular FormulaC7H11BrF6O3S
Molecular Weight369.12 g/mol
Exact Mass367.95
IUPAC Name1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESCCCCBr.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H9Br.C3H2F6O3S/c1-2-3-4-5;4-2(5,6)1-12-13(10,11)3(7,8)9/h2-4H2,1H3;1H2
InChIKeyPHBLJAOHTHYECB-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 174777913) is 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate is CCCCBr.O=S(=O)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is PHBLJAOHTHYECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Br.C3H2F6O3S/c1-2-3-4-5;4-2(5,6)1-12-13(10,11)3(7,8)9/h2-4H2,1H3;1H2.
What are the key properties of 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate?
1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 369.12 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 174777913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).