2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine

C12H13F6NO — CID 146396976

IUPAC2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine
SMILESCC(C)C(OCC(F)(F)F)(c1ccccn1)C(F)(F)F
InChIInChI=1S/C12H13F6NO/c1-8(2)11(12(16,17)18,20-7-10(13,14)15)9-5-3-4-6-19-9/h3-6,8H,7H2,1-2H3
InChIKeyVYMAKAGLTHFPIE-UHFFFAOYSA-N
MW301.23 g/mol
LogP4.07
Rot. Bonds4

About 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine

2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine (PubChem CID 146396976) has the molecular formula C12H13F6NO and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine.

Molecular Properties

Compound Name2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine
PubChem CID146396976
Molecular FormulaC12H13F6NO
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC Name2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine
SMILESCC(C)C(OCC(F)(F)F)(c1ccccn1)C(F)(F)F
InChIInChI=1S/C12H13F6NO/c1-8(2)11(12(16,17)18,20-7-10(13,14)15)9-5-3-4-6-19-9/h3-6,8H,7H2,1-2H3
InChIKeyVYMAKAGLTHFPIE-UHFFFAOYSA-N
XLogP4.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine?
The IUPAC name of 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine (CID 146396976) is 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine.
What is the SMILES notation for 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine?
The canonical SMILES for 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine is CC(C)C(OCC(F)(F)F)(c1ccccn1)C(F)(F)F.
What is the InChIKey of 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine?
The InChIKey is VYMAKAGLTHFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO/c1-8(2)11(12(16,17)18,20-7-10(13,14)15)9-5-3-4-6-19-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine?
2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine has a molecular weight of 301.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1-trifluoro-3-methyl-2-(2,2,2-trifluoroethoxy)butan-2-yl]pyridine is sourced from PubChem (CID 146396976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).