6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine

C16H17F4N — CID 118484631

IUPAC6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCCC(c2c(F)cccc2C(F)(F)F)=C1
InChIInChI=1S/C16H17F4N/c1-15(2,3)13-9-10(7-8-21-13)14-11(16(18,19)20)5-4-6-12(14)17/h4-6,9H,7-8H2,1-3H3
InChIKeyRHQSABJXLSRVDD-UHFFFAOYSA-N
MW299.31 g/mol
LogP5.12
Rot. Bonds1

About 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine

6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine (PubChem CID 118484631) has the molecular formula C16H17F4N and a molecular weight of 299.31 g/mol. Its IUPAC name is 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine.

Molecular Properties

Compound Name6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine
PubChem CID118484631
Molecular FormulaC16H17F4N
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCCC(c2c(F)cccc2C(F)(F)F)=C1
InChIInChI=1S/C16H17F4N/c1-15(2,3)13-9-10(7-8-21-13)14-11(16(18,19)20)5-4-6-12(14)17/h4-6,9H,7-8H2,1-3H3
InChIKeyRHQSABJXLSRVDD-UHFFFAOYSA-N
XLogP5.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The IUPAC name of 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine (CID 118484631) is 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine.
What is the SMILES notation for 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The canonical SMILES for 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine is CC(C)(C)C1=NCCC(c2c(F)cccc2C(F)(F)F)=C1.
What is the InChIKey of 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The InChIKey is RHQSABJXLSRVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N/c1-15(2,3)13-9-10(7-8-21-13)14-11(16(18,19)20)5-4-6-12(14)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine has a molecular weight of 299.31 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydropyridine is sourced from PubChem (CID 118484631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).