6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H19F2N5 — CID 3725309

IUPAC6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3F)C2C1
InChIInChI=1S/C21H19F2N5/c1-12(2)28-6-5-14-16(8-24)20(27)21(10-25,11-26)19(17(14)9-28)15-4-3-13(22)7-18(15)23/h3-5,7,12,17,19H,6,9,27H2,1-2H3
InChIKeyORJGHHRUVKINGZ-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.10
Rot. Bonds2

About 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3725309) has the molecular formula C21H19F2N5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3725309
Molecular FormulaC21H19F2N5
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3F)C2C1
InChIInChI=1S/C21H19F2N5/c1-12(2)28-6-5-14-16(8-24)20(27)21(10-25,11-26)19(17(14)9-28)15-4-3-13(22)7-18(15)23/h3-5,7,12,17,19H,6,9,27H2,1-2H3
InChIKeyORJGHHRUVKINGZ-UHFFFAOYSA-N
XLogP3.10
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.10
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-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3725309) is 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3F)C2C1.
What is the InChIKey of 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is ORJGHHRUVKINGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5/c1-12(2)28-6-5-14-16(8-24)20(27)21(10-25,11-26)19(17(14)9-28)15-4-3-13(22)7-18(15)23/h3-5,7,12,17,19H,6,9,27H2,1-2H3.
What are the key properties of 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 379.41 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2,4-difluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3725309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).