7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one

C13H16F3NO2 — CID 71523717

IUPAC7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(C(=O)C(F)(F)F)CCC2
InChIInChI=1S/C13H16F3NO2/c1-12(2)6-9-8(10(18)7-12)4-3-5-17(9)11(19)13(14,15)16/h3-7H2,1-2H3
InChIKeyKSQWNRCMVHYRPE-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.81
Rot. Bonds

About 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one

7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one (PubChem CID 71523717) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
PubChem CID71523717
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(C(=O)C(F)(F)F)CCC2
InChIInChI=1S/C13H16F3NO2/c1-12(2)6-9-8(10(18)7-12)4-3-5-17(9)11(19)13(14,15)16/h3-7H2,1-2H3
InChIKeyKSQWNRCMVHYRPE-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The IUPAC name of 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one (CID 71523717) is 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The canonical SMILES for 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one is CC1(C)CC(=O)C2=C(C1)N(C(=O)C(F)(F)F)CCC2.
What is the InChIKey of 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The InChIKey is KSQWNRCMVHYRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-12(2)6-9-8(10(18)7-12)4-3-5-17(9)11(19)13(14,15)16/h3-7H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one has a molecular weight of 275.27 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(2,2,2-trifluoroacetyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one is sourced from PubChem (CID 71523717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).