[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate

C8H4ClF6NO3S — CID 86707400

IUPAC[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H](c1ccc(Cl)nc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4ClF6NO3S/c9-5-2-1-4(3-16-5)6(7(10,11)12)19-20(17,18)8(13,14)15/h1-3,6H/t6-/m1/s1
InChIKeyNQHBUZRTLSGSPG-ZCFIWIBFSA-N
MW343.63 g/mol
LogP3.20
Rot. Bonds3

About [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate

[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate (PubChem CID 86707400) has the molecular formula C8H4ClF6NO3S and a molecular weight of 343.63 g/mol. Its IUPAC name is [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
PubChem CID86707400
Molecular FormulaC8H4ClF6NO3S
Molecular Weight343.63 g/mol
Exact Mass342.95
IUPAC Name[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H](c1ccc(Cl)nc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4ClF6NO3S/c9-5-2-1-4(3-16-5)6(7(10,11)12)19-20(17,18)8(13,14)15/h1-3,6H/t6-/m1/s1
InChIKeyNQHBUZRTLSGSPG-ZCFIWIBFSA-N
XLogP3.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate (CID 86707400) is [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate is O=S(=O)(O[C@H](c1ccc(Cl)nc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
The InChIKey is NQHBUZRTLSGSPG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H4ClF6NO3S/c9-5-2-1-4(3-16-5)6(7(10,11)12)19-20(17,18)8(13,14)15/h1-3,6H/t6-/m1/s1.
What are the key properties of [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate?
[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate has a molecular weight of 343.63 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 86707400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).