(1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

C6H7ClF3NO3S — CID 141130589

IUPAC(1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(Cl)CC1)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO3S/c7-11-3-1-5(2-4-11)14-15(12,13)6(8,9)10/h1H,2-4H2
InChIKeySRBDMSLQZMISLY-UHFFFAOYSA-N
MW265.64 g/mol
LogP1.60
Rot. Bonds2

About (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

(1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 141130589) has the molecular formula C6H7ClF3NO3S and a molecular weight of 265.64 g/mol. Its IUPAC name is (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID141130589
Molecular FormulaC6H7ClF3NO3S
Molecular Weight265.64 g/mol
Exact Mass264.98
IUPAC Name(1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(Cl)CC1)C(F)(F)F
InChIInChI=1S/C6H7ClF3NO3S/c7-11-3-1-5(2-4-11)14-15(12,13)6(8,9)10/h1H,2-4H2
InChIKeySRBDMSLQZMISLY-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.64
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 141130589) is (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CCN(Cl)CC1)C(F)(F)F.
What is the InChIKey of (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is SRBDMSLQZMISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3NO3S/c7-11-3-1-5(2-4-11)14-15(12,13)6(8,9)10/h1H,2-4H2.
What are the key properties of (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 265.64 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 141130589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).