6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C22H20F3N5 — CID 2860040

IUPAC6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1
InChIInChI=1S/C22H20F3N5/c1-2-8-30-9-7-14-16(10-26)20(29)21(12-27,13-28)19(17(14)11-30)15-5-3-4-6-18(15)22(23,24)25/h3-7,17,19H,2,8-9,11,29H2,1H3
InChIKeyLJZZQZDNHSHMTQ-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.84
Rot. Bonds3

About 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 2860040) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID2860040
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Name6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1
InChIInChI=1S/C22H20F3N5/c1-2-8-30-9-7-14-16(10-26)20(29)21(12-27,13-28)19(17(14)11-30)15-5-3-4-6-18(15)22(23,24)25/h3-7,17,19H,2,8-9,11,29H2,1H3
InChIKeyLJZZQZDNHSHMTQ-UHFFFAOYSA-N
XLogP3.84
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 2860040) is 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1.
What is the InChIKey of 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is LJZZQZDNHSHMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5/c1-2-8-30-9-7-14-16(10-26)20(29)21(12-27,13-28)19(17(14)11-30)15-5-3-4-6-18(15)22(23,24)25/h3-7,17,19H,2,8-9,11,29H2,1H3.
What are the key properties of 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 411.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 2860040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).