1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

C21H22F3N — CID 142244772

IUPAC1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCc1cccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H22F3N/c1-16-4-2-5-17(14-16)8-11-25-12-9-18(10-13-25)19-6-3-7-20(15-19)21(22,23)24/h2-7,9,14-15H,8,10-13H2,1H3
InChIKeyAXRCIZBRDDJYOT-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.35
Rot. Bonds4

About 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine

1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 142244772) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID142244772
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESCc1cccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H22F3N/c1-16-4-2-5-17(14-16)8-11-25-12-9-18(10-13-25)19-6-3-7-20(15-19)21(22,23)24/h2-7,9,14-15H,8,10-13H2,1H3
InChIKeyAXRCIZBRDDJYOT-UHFFFAOYSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (CID 142244772) is 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is Cc1cccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is AXRCIZBRDDJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N/c1-16-4-2-5-17(14-16)8-11-25-12-9-18(10-13-25)19-6-3-7-20(15-19)21(22,23)24/h2-7,9,14-15H,8,10-13H2,1H3.
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 345.41 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 142244772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).