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

C17H20F3NO2 — CID 54342533

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESFC(F)(F)c1cccc(C2=CCN(CCC3OCCO3)CC2)c1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)15-3-1-2-14(12-15)13-4-7-21(8-5-13)9-6-16-22-10-11-23-16/h1-4,12,16H,5-11H2
InChIKeyTZZGSCCOMRLCFQ-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.56
Rot. Bonds4

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

1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 54342533) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
PubChem CID54342533
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
SMILESFC(F)(F)c1cccc(C2=CCN(CCC3OCCO3)CC2)c1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)15-3-1-2-14(12-15)13-4-7-21(8-5-13)9-6-16-22-10-11-23-16/h1-4,12,16H,5-11H2
InChIKeyTZZGSCCOMRLCFQ-UHFFFAOYSA-N
XLogP3.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine (CID 54342533) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is FC(F)(F)c1cccc(C2=CCN(CCC3OCCO3)CC2)c1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is TZZGSCCOMRLCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c18-17(19,20)15-3-1-2-14(12-15)13-4-7-21(8-5-13)9-6-16-22-10-11-23-16/h1-4,12,16H,5-11H2.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine?
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 327.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 54342533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).