2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine

C13H9ClF6N2 — CID 157088405

IUPAC2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine
SMILESCc1cc(C(F)(F)F)ccn1.FC(F)(F)c1ccnc(Cl)c1
InChIInChI=1S/C7H6F3N.C6H3ClF3N/c1-5-4-6(2-3-11-5)7(8,9)10;7-5-3-4(1-2-11-5)6(8,9)10/h2-4H,1H3;1-3H
InChIKeyAEJBQGQIGIWFMK-UHFFFAOYSA-N
MW342.67 g/mol
LogP5.16
Rot. Bonds

About 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine

2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine (PubChem CID 157088405) has the molecular formula C13H9ClF6N2 and a molecular weight of 342.67 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine
PubChem CID157088405
Molecular FormulaC13H9ClF6N2
Molecular Weight342.67 g/mol
Exact Mass342.04
IUPAC Name2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine
SMILESCc1cc(C(F)(F)F)ccn1.FC(F)(F)c1ccnc(Cl)c1
InChIInChI=1S/C7H6F3N.C6H3ClF3N/c1-5-4-6(2-3-11-5)7(8,9)10;7-5-3-4(1-2-11-5)6(8,9)10/h2-4H,1H3;1-3H
InChIKeyAEJBQGQIGIWFMK-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.67
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine (CID 157088405) is 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine is Cc1cc(C(F)(F)F)ccn1.FC(F)(F)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine?
The InChIKey is AEJBQGQIGIWFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N.C6H3ClF3N/c1-5-4-6(2-3-11-5)7(8,9)10;7-5-3-4(1-2-11-5)6(8,9)10/h2-4H,1H3;1-3H.
What are the key properties of 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine?
2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine has a molecular weight of 342.67 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 157088405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).