3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid

C11H10F3NO2 — CID 71331482

IUPAC3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid
SMILESC1=NCCc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C9H9N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-4,7H,5-6H2;(H,6,7)
InChIKeyUPBQXDGVMRNDAP-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.29
Rot. Bonds

About 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid

3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 71331482) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid
PubChem CID71331482
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid
SMILESC1=NCCc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C9H9N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-4,7H,5-6H2;(H,6,7)
InChIKeyUPBQXDGVMRNDAP-UHFFFAOYSA-N
XLogP2.29
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid (CID 71331482) is 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid is C1=NCCc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is UPBQXDGVMRNDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-4,7H,5-6H2;(H,6,7).
What are the key properties of 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid?
3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 245.20 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71331482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).