(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate

C9H10F3NO3S — CID 139986370

IUPAC(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
SMILESCC(C)c1ccncc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3S/c1-6(2)7-3-4-13-5-8(7)16-17(14,15)9(10,11)12/h3-6H,1-2H3
InChIKeyLZLQQDRSOCELHU-UHFFFAOYSA-N
MW269.24 g/mol
LogP2.43
Rot. Bonds3

About (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate

(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 139986370) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
PubChem CID139986370
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
SMILESCC(C)c1ccncc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3S/c1-6(2)7-3-4-13-5-8(7)16-17(14,15)9(10,11)12/h3-6H,1-2H3
InChIKeyLZLQQDRSOCELHU-UHFFFAOYSA-N
XLogP2.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 52.43
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'}

Analyze (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate
CID 139986270
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
CID 139986439
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
2-(4-propan-2-yl-3-pyridinyl)acetic acid
CID 82409628
3-propan-2-yl-4-(trifluoromethoxy)pyridine
CID 138513813
(4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate
CID 169256258
(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
CID 129139463
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
2-(3-propan-2-yloxy-4-pyridinyl)propanoic acid
CID 83884297
3-tert-butyl-4-propan-2-ylpyridine
CID 59734411

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate (CID 139986370) is (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate is CC(C)c1ccncc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is LZLQQDRSOCELHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c1-6(2)7-3-4-13-5-8(7)16-17(14,15)9(10,11)12/h3-6H,1-2H3.
What are the key properties of (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate?
(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 269.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 139986370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).