2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine

C11H13ClF3N — CID 63202655

IUPAC2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine
SMILESCC(C)C(Cl)Cc1ncccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N/c1-7(2)9(12)6-10-8(11(13,14)15)4-3-5-16-10/h3-5,7,9H,6H2,1-2H3
InChIKeyWODQYFVMUUZMBE-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.91
Rot. Bonds3

About 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine

2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine (PubChem CID 63202655) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine
PubChem CID63202655
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine
SMILESCC(C)C(Cl)Cc1ncccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N/c1-7(2)9(12)6-10-8(11(13,14)15)4-3-5-16-10/h3-5,7,9H,6H2,1-2H3
InChIKeyWODQYFVMUUZMBE-UHFFFAOYSA-N
XLogP3.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine (CID 63202655) is 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine is CC(C)C(Cl)Cc1ncccc1C(F)(F)F.
What is the InChIKey of 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine?
The InChIKey is WODQYFVMUUZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-7(2)9(12)6-10-8(11(13,14)15)4-3-5-16-10/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine?
2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine has a molecular weight of 251.68 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylbutyl)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 63202655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).