isoquinoline;2,2,2-trifluoroacetic acid

C11H8F3NO2 — CID 13347763

IUPACisoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-7H;(H,6,7)
InChIKeyABYFFXIDAKWFTH-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.87
Rot. Bonds

About isoquinoline;2,2,2-trifluoroacetic acid

isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 13347763) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameisoquinoline;2,2,2-trifluoroacetic acid
PubChem CID13347763
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Nameisoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-7H;(H,6,7)
InChIKeyABYFFXIDAKWFTH-UHFFFAOYSA-N
XLogP2.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of isoquinoline;2,2,2-trifluoroacetic acid (CID 13347763) is isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for isoquinoline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is ABYFFXIDAKWFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-7H;(H,6,7).
What are the key properties of isoquinoline;2,2,2-trifluoroacetic acid?
isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 13347763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).