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

C16H17F4N — CID 118484634

IUPAC6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCCC(c2ccc(F)cc2C(F)(F)F)=C1
InChIInChI=1S/C16H17F4N/c1-15(2,3)14-8-10(6-7-21-14)12-5-4-11(17)9-13(12)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3
InChIKeyFBHKVLMYQNBAAK-UHFFFAOYSA-N
MW299.31 g/mol
LogP5.12
Rot. Bonds1

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

6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine (PubChem CID 118484634) has the molecular formula C16H17F4N and a molecular weight of 299.31 g/mol. Its IUPAC name is 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine.

Molecular Properties

Compound Name6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine
PubChem CID118484634
Molecular FormulaC16H17F4N
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCCC(c2ccc(F)cc2C(F)(F)F)=C1
InChIInChI=1S/C16H17F4N/c1-15(2,3)14-8-10(6-7-21-14)12-5-4-11(17)9-13(12)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3
InChIKeyFBHKVLMYQNBAAK-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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Related Compounds

4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine
CID 144534693
2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methylpyridine
CID 178100947
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
CID 163359380
6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine
CID 174904999
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 86810891
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine
CID 143923811
3-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[c]pyridazine
CID 15950690
3-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine
CID 46317075
1-(cyclobuten-1-yl)-4-methyl-2-(trifluoromethyl)benzene
CID 159168162
4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474
6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106478585
CID 165041504
CID 165041504

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The IUPAC name of 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine (CID 118484634) is 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine.
What is the SMILES notation for 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The canonical SMILES for 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine is CC(C)(C)C1=NCCC(c2ccc(F)cc2C(F)(F)F)=C1.
What is the InChIKey of 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The InChIKey is FBHKVLMYQNBAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N/c1-15(2,3)14-8-10(6-7-21-14)12-5-4-11(17)9-13(12)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 6-tert-butyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
6-tert-butyl-4-[4-fluoro-2-(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-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydropyridine is sourced from PubChem (CID 118484634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).