1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C12H13F3N2O3 — CID 159156879

IUPAC1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O.C2HF3O2/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9;3-2(4,5)1(6)7/h1-4,9,12H,5-6H2,(H2,11,13);(H,6,7)
InChIKeyKJZSKNSDLSEEHC-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.82
Rot. Bonds1

About 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159156879) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID159156879
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O.C2HF3O2/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9;3-2(4,5)1(6)7/h1-4,9,12H,5-6H2,(H2,11,13);(H,6,7)
InChIKeyKJZSKNSDLSEEHC-UHFFFAOYSA-N
XLogP0.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 159156879) is 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)C1Cc2ccccc2CN1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KJZSKNSDLSEEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C2HF3O2/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9;3-2(4,5)1(6)7/h1-4,9,12H,5-6H2,(H2,11,13);(H,6,7).
What are the key properties of 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 290.24 g/mol, XLogP of 0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159156879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).