2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine

C14H9F6N — CID 168823065

IUPAC2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C14H9F6N/c1-8-2-5-12(21-7-8)9-3-4-10(13(15,16)17)11(6-9)14(18,19)20/h2-7H,1H3/i1D3
InChIKeyYXEUKNCGZRGKCL-FIBGUPNXSA-N
MW308.24 g/mol
LogP5.09
Rot. Bonds2

About 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine

2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine (PubChem CID 168823065) has the molecular formula C14H9F6N and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine
PubChem CID168823065
Molecular FormulaC14H9F6N
Molecular Weight308.24 g/mol
Exact Mass308.08
IUPAC Name2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C14H9F6N/c1-8-2-5-12(21-7-8)9-3-4-10(13(15,16)17)11(6-9)14(18,19)20/h2-7H,1H3/i1D3
InChIKeyYXEUKNCGZRGKCL-FIBGUPNXSA-N
XLogP5.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine (CID 168823065) is 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine?
The InChIKey is YXEUKNCGZRGKCL-FIBGUPNXSA-N. The full InChI is InChI=1S/C14H9F6N/c1-8-2-5-12(21-7-8)9-3-4-10(13(15,16)17)11(6-9)14(18,19)20/h2-7H,1H3/i1D3.
What are the key properties of 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine?
2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine has a molecular weight of 308.24 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 168823065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).