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

C16H18F3N — CID 174904999

IUPAC6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine
SMILESCCCCC1=NCCC(c2ccccc2C(F)(F)F)=C1
InChIInChI=1S/C16H18F3N/c1-2-3-6-13-11-12(9-10-20-13)14-7-4-5-8-15(14)16(17,18)19/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyQYGPONBLRIBIRF-UHFFFAOYSA-N
MW281.32 g/mol
LogP5.12
Rot. Bonds4

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

6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine (PubChem CID 174904999) has the molecular formula C16H18F3N and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine.

Molecular Properties

Compound Name6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine
PubChem CID174904999
Molecular FormulaC16H18F3N
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine
SMILESCCCCC1=NCCC(c2ccccc2C(F)(F)F)=C1
InChIInChI=1S/C16H18F3N/c1-2-3-6-13-11-12(9-10-20-13)14-7-4-5-8-15(14)16(17,18)19/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyQYGPONBLRIBIRF-UHFFFAOYSA-N
XLogP5.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The IUPAC name of 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine (CID 174904999) is 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine.
What is the SMILES notation for 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The canonical SMILES for 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine is CCCCC1=NCCC(c2ccccc2C(F)(F)F)=C1.
What is the InChIKey of 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
The InChIKey is QYGPONBLRIBIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N/c1-2-3-6-13-11-12(9-10-20-13)14-7-4-5-8-15(14)16(17,18)19/h4-5,7-8,11H,2-3,6,9-10H2,1H3.
What are the key properties of 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine?
6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine has a molecular weight of 281.32 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-[2-(trifluoromethyl)phenyl]-2,3-dihydropyridine is sourced from PubChem (CID 174904999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).