4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine

C13H20F3N — CID 129191466

IUPAC4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine
SMILESCC(C)(C)C1(C)C=CN=C(CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N/c1-11(2,3)12(4)7-8-17-10(9-12)5-6-13(14,15)16/h7-8H,5-6,9H2,1-4H3
InChIKeyJPDAINBMMLYELR-UHFFFAOYSA-N
MW247.30 g/mol
LogP4.74
Rot. Bonds2

About 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine

4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine (PubChem CID 129191466) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine.

Molecular Properties

Compound Name4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine
PubChem CID129191466
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Name4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine
SMILESCC(C)(C)C1(C)C=CN=C(CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N/c1-11(2,3)12(4)7-8-17-10(9-12)5-6-13(14,15)16/h7-8H,5-6,9H2,1-4H3
InChIKeyJPDAINBMMLYELR-UHFFFAOYSA-N
XLogP4.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine?
The IUPAC name of 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine (CID 129191466) is 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine.
What is the SMILES notation for 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine?
The canonical SMILES for 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine is CC(C)(C)C1(C)C=CN=C(CCC(F)(F)F)C1.
What is the InChIKey of 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine?
The InChIKey is JPDAINBMMLYELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N/c1-11(2,3)12(4)7-8-17-10(9-12)5-6-13(14,15)16/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine?
4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine has a molecular weight of 247.30 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyridine is sourced from PubChem (CID 129191466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).