(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate

C7H5BrF3NO3S — CID 86184197

IUPAC(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate
SMILESCc1cnc(OS(=O)(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C7H5BrF3NO3S/c1-4-2-5(8)6(12-3-4)15-16(13,14)7(9,10)11/h2-3H,1H3
InChIKeyNAEFHBCMPHPOKD-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.38
Rot. Bonds2

About (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate

(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 86184197) has the molecular formula C7H5BrF3NO3S and a molecular weight of 320.09 g/mol. Its IUPAC name is (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate
PubChem CID86184197
Molecular FormulaC7H5BrF3NO3S
Molecular Weight320.09 g/mol
Exact Mass318.91
IUPAC Name(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate
SMILESCc1cnc(OS(=O)(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C7H5BrF3NO3S/c1-4-2-5(8)6(12-3-4)15-16(13,14)7(9,10)11/h2-3H,1H3
InChIKeyNAEFHBCMPHPOKD-UHFFFAOYSA-N
XLogP2.38
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.38
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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Related Compounds

2-Pyridyl Trifluoromethanesulfonate
CID 3947626
4-Methyl-2-pyridyl Trifluoromethanesulfonate
CID 10857619
5-Bromo-2-methoxy-3-(trifluoromethyl)pyridine
CID 53393182
3-Bromo-5-chloropyridin-2-yl trifluoromethanesulfonate
CID 138984737
3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine
CID 14837018
3-Bromo-2-methoxy-5-methylpyridine
CID 21952757
5-Bromo-2-methoxy-3-methylpyridine
CID 22591176
5-Bromo-2-(difluoromethoxy)-3-methylpyridine
CID 46311532
5-Bromo-3-(difluoromethyl)-2-methoxypyridine
CID 67979709
Methanesulfonic acid, 1,1,1-trifluoro-, 5-bromo-2-pyridinyl ester
CID 86593682
(3-Bromo-2-pyridinyl) trifluoromethanesulfonate
CID 132582692
(3,5-Dibromo-2-pyridinyl) trifluoromethanesulfonate
CID 101879511

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate (CID 86184197) is (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate is Cc1cnc(OS(=O)(=O)C(F)(F)F)c(Br)c1.
What is the InChIKey of (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is NAEFHBCMPHPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO3S/c1-4-2-5(8)6(12-3-4)15-16(13,14)7(9,10)11/h2-3H,1H3.
What are the key properties of (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate?
(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 320.09 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 86184197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).