3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole

C13H10F3N — CID 162564774

IUPAC3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole
SMILESFC(F)(F)C1=CN2CC3C=CC=CC3=C2C=C1
InChIInChI=1S/C13H10F3N/c14-13(15,16)10-5-6-12-11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8-9H,7H2
InChIKeyWEDBRDVZYJEGOP-UHFFFAOYSA-N
MW237.22 g/mol
LogP3.31
Rot. Bonds

About 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole

3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole (PubChem CID 162564774) has the molecular formula C13H10F3N and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole
PubChem CID162564774
Molecular FormulaC13H10F3N
Molecular Weight237.22 g/mol
Exact Mass237.08
IUPAC Name3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole
SMILESFC(F)(F)C1=CN2CC3C=CC=CC3=C2C=C1
InChIInChI=1S/C13H10F3N/c14-13(15,16)10-5-6-12-11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8-9H,7H2
InChIKeyWEDBRDVZYJEGOP-UHFFFAOYSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole?
The IUPAC name of 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole (CID 162564774) is 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole.
What is the SMILES notation for 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole?
The canonical SMILES for 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole is FC(F)(F)C1=CN2CC3C=CC=CC3=C2C=C1.
What is the InChIKey of 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole?
The InChIKey is WEDBRDVZYJEGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N/c14-13(15,16)10-5-6-12-11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8-9H,7H2.
What are the key properties of 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole?
3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole has a molecular weight of 237.22 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,6a-dihydropyrido[2,1-a]isoindole is sourced from PubChem (CID 162564774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).