[4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate

C13H12ClF4NO3S — CID 87422928

IUPAC[4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1CC(F)(c2ncccc2Cl)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF4NO3S/c1-8-7-12(15,11-9(14)3-2-6-19-11)5-4-10(8)22-23(20,21)13(16,17)18/h2-4,6,8H,5,7H2,1H3
InChIKeyPJRIYMPXBVWLGU-UHFFFAOYSA-N
MW373.76 g/mol
LogP4.08
Rot. Bonds3

About [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate

[4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 87422928) has the molecular formula C13H12ClF4NO3S and a molecular weight of 373.76 g/mol. Its IUPAC name is [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID87422928
Molecular FormulaC13H12ClF4NO3S
Molecular Weight373.76 g/mol
Exact Mass373.02
IUPAC Name[4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1CC(F)(c2ncccc2Cl)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF4NO3S/c1-8-7-12(15,11-9(14)3-2-6-19-11)5-4-10(8)22-23(20,21)13(16,17)18/h2-4,6,8H,5,7H2,1H3
InChIKeyPJRIYMPXBVWLGU-UHFFFAOYSA-N
XLogP4.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate (CID 87422928) is [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate is CC1CC(F)(c2ncccc2Cl)CC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is PJRIYMPXBVWLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4NO3S/c1-8-7-12(15,11-9(14)3-2-6-19-11)5-4-10(8)22-23(20,21)13(16,17)18/h2-4,6,8H,5,7H2,1H3.
What are the key properties of [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate?
[4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 373.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-pyridinyl)-4-fluoro-6-methylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87422928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).