1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one

C20H24F3NO — CID 139938816

IUPAC1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one
SMILESCCC1C(=O)C(c2ccccc2C(F)(F)F)N(CC)C2=C1CCCC2
InChIInChI=1S/C20H24F3NO/c1-3-13-14-9-6-8-12-17(14)24(4-2)18(19(13)25)15-10-5-7-11-16(15)20(21,22)23/h5,7,10-11,13,18H,3-4,6,8-9,12H2,1-2H3
InChIKeyWXOXHNKPIBJNTD-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.51
Rot. Bonds3

About 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one

1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one (PubChem CID 139938816) has the molecular formula C20H24F3NO and a molecular weight of 351.41 g/mol. Its IUPAC name is 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one.

Molecular Properties

Compound Name1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one
PubChem CID139938816
Molecular FormulaC20H24F3NO
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one
SMILESCCC1C(=O)C(c2ccccc2C(F)(F)F)N(CC)C2=C1CCCC2
InChIInChI=1S/C20H24F3NO/c1-3-13-14-9-6-8-12-17(14)24(4-2)18(19(13)25)15-10-5-7-11-16(15)20(21,22)23/h5,7,10-11,13,18H,3-4,6,8-9,12H2,1-2H3
InChIKeyWXOXHNKPIBJNTD-UHFFFAOYSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one
CID 94603909
(Z)-[1-ethyl-6-[2-[2-(trifluoromethyl)phenyl]phenyl]piperidin-2-ylidene]methanamine
CID 143417048
2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81415107
(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 95276734
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 70351705
3-(2-hydroxyethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5008068
3-ethyl-1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64956531
ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 15050402
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
4-ethyl-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 81014823
N-propyl-3-[2-(trifluoromethyl)phenyl]piperidin-1-amine
CID 68523663

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one?
The IUPAC name of 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one (CID 139938816) is 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one.
What is the SMILES notation for 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one?
The canonical SMILES for 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one is CCC1C(=O)C(c2ccccc2C(F)(F)F)N(CC)C2=C1CCCC2.
What is the InChIKey of 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one?
The InChIKey is WXOXHNKPIBJNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO/c1-3-13-14-9-6-8-12-17(14)24(4-2)18(19(13)25)15-10-5-7-11-16(15)20(21,22)23/h5,7,10-11,13,18H,3-4,6,8-9,12H2,1-2H3.
What are the key properties of 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one?
1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one has a molecular weight of 351.41 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one is sourced from PubChem (CID 139938816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).