2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine

C16H15F4N — CID 121384491

IUPAC2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1cc(C(F)(F)F)c(-c2cccc(F)c2)cn1
InChIInChI=1S/C16H15F4N/c1-15(2,3)14-8-13(16(18,19)20)12(9-21-14)10-5-4-6-11(17)7-10/h4-9H,1-3H3
InChIKeyKJYPKYDCUFXUJQ-UHFFFAOYSA-N
MW297.30 g/mol
LogP5.20
Rot. Bonds1

About 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine

2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine (PubChem CID 121384491) has the molecular formula C16H15F4N and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine
PubChem CID121384491
Molecular FormulaC16H15F4N
Molecular Weight297.30 g/mol
Exact Mass297.11
IUPAC Name2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1cc(C(F)(F)F)c(-c2cccc(F)c2)cn1
InChIInChI=1S/C16H15F4N/c1-15(2,3)14-8-13(16(18,19)20)12(9-21-14)10-5-4-6-11(17)7-10/h4-9H,1-3H3
InChIKeyKJYPKYDCUFXUJQ-UHFFFAOYSA-N
XLogP5.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine (CID 121384491) is 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine is CC(C)(C)c1cc(C(F)(F)F)c(-c2cccc(F)c2)cn1.
What is the InChIKey of 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine?
The InChIKey is KJYPKYDCUFXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N/c1-15(2,3)14-8-13(16(18,19)20)12(9-21-14)10-5-4-6-11(17)7-10/h4-9H,1-3H3.
What are the key properties of 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine?
2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine has a molecular weight of 297.30 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-fluorophenyl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 121384491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).