4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid

C11H10F3NO3 — CID 68627566

IUPAC4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC=NC2=CC=CCC12
InChIInChI=1S/C9H9NO.C2HF3O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;3-2(4,5)1(6)7/h1-2,4,6-7H,3,5H2;(H,6,7)
InChIKeyXTBWQBAGIREVGK-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.12
Rot. Bonds

About 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid

4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 68627566) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID68627566
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC=NC2=CC=CCC12
InChIInChI=1S/C9H9NO.C2HF3O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;3-2(4,5)1(6)7/h1-2,4,6-7H,3,5H2;(H,6,7)
InChIKeyXTBWQBAGIREVGK-UHFFFAOYSA-N
XLogP2.12
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 67450456
CID 67450456

Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid (CID 68627566) is 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC=NC2=CC=CCC12.
What is the InChIKey of 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XTBWQBAGIREVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C2HF3O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;3-2(4,5)1(6)7/h1-2,4,6-7H,3,5H2;(H,6,7).
What are the key properties of 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid?
4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 261.20 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydro-3H-quinolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68627566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).