1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone

C18H17F3N2O — CID 15526300

IUPAC1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone
SMILESCC(=O)N1CC(Cc2ccccc2)Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3N2O/c1-12(24)23-11-15(9-13-5-3-2-4-6-13)22-16-8-7-14(10-17(16)23)18(19,20)21/h2-8,10,15,22H,9,11H2,1H3
InChIKeyLLYROAMPOCMIOW-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.10
Rot. Bonds2

About 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone

1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone (PubChem CID 15526300) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone
PubChem CID15526300
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone
SMILESCC(=O)N1CC(Cc2ccccc2)Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3N2O/c1-12(24)23-11-15(9-13-5-3-2-4-6-13)22-16-8-7-14(10-17(16)23)18(19,20)21/h2-8,10,15,22H,9,11H2,1H3
InChIKeyLLYROAMPOCMIOW-UHFFFAOYSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-methyl-5-(trifluoromethyl)-3H-indol-2-one
CID 102325825
1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
CID 142990229
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722
1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 66683745
1-benzyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110535914
[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamic acid
CID 22394216
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 97226753
1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 75366058
(6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one
CID 87531451
[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-3-yl]carbamic acid
CID 66684624
(3S)-3-benzyl-N-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
CID 154449926

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone?
The IUPAC name of 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone (CID 15526300) is 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone is CC(=O)N1CC(Cc2ccccc2)Nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone?
The InChIKey is LLYROAMPOCMIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-12(24)23-11-15(9-13-5-3-2-4-6-13)22-16-8-7-14(10-17(16)23)18(19,20)21/h2-8,10,15,22H,9,11H2,1H3.
What are the key properties of 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone?
1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone has a molecular weight of 334.34 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone is sourced from PubChem (CID 15526300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).