5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid

C11H10F3NO3 — CID 68627567

IUPAC5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc[nH]c2c1CCC=C2
InChIInChI=1S/C9H9NO.C2HF3O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;3-2(4,5)1(6)7/h2,4-6H,1,3H2,(H,10,11);(H,6,7)
InChIKeyAGRVCWDKTSESLR-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.97
Rot. Bonds

About 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid

5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 68627567) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID68627567
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc[nH]c2c1CCC=C2
InChIInChI=1S/C9H9NO.C2HF3O2/c11-9-5-6-10-8-4-2-1-3-7(8)9;3-2(4,5)1(6)7/h2,4-6H,1,3H2,(H,10,11);(H,6,7)
InChIKeyAGRVCWDKTSESLR-UHFFFAOYSA-N
XLogP1.97
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid (CID 68627567) is 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc[nH]c2c1CCC=C2.
What is the InChIKey of 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is AGRVCWDKTSESLR-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/h2,4-6H,1,3H2,(H,10,11);(H,6,7).
What are the key properties of 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid?
5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 261.20 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-1H-quinolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68627567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).