4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one

C21H19F3N2O — CID 159340286

IUPAC4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one
SMILESCN(C)CCCC(=O)c1cc(-c2cc(F)c(F)c(F)c2)nc2ccccc12
InChIInChI=1S/C21H19F3N2O/c1-26(2)9-5-8-20(27)15-12-19(25-18-7-4-3-6-14(15)18)13-10-16(22)21(24)17(23)11-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3
InChIKeyLGBARDBENAVQIL-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.84
Rot. Bonds6

About 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one

4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one (PubChem CID 159340286) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one
PubChem CID159340286
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one
SMILESCN(C)CCCC(=O)c1cc(-c2cc(F)c(F)c(F)c2)nc2ccccc12
InChIInChI=1S/C21H19F3N2O/c1-26(2)9-5-8-20(27)15-12-19(25-18-7-4-3-6-14(15)18)13-10-16(22)21(24)17(23)11-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3
InChIKeyLGBARDBENAVQIL-UHFFFAOYSA-N
XLogP4.84
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one
CID 160902489
4-(dimethylamino)-1-[2-(2-methylphenyl)quinolin-4-yl]butan-1-one
CID 165107845
4-(dimethylamino)-1-(2-thiophen-2-ylquinolin-4-yl)butan-1-one
CID 158550391
1-(7-chloro-2-phenylquinolin-4-yl)-5-(dimethylamino)pentan-1-one;hydrochloride
CID 159047253
1-(2-phenylquinolin-4-yl)heptan-1-one
CID 159379638
N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 2333756
2-(3,4-difluorophenyl)quinoline-4-carboxylic acid
CID 4611633
N-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 3471977
1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea
CID 8628003
N-butyl-N-methyl-2-phenylquinoline-4-carboxamide
CID 27702629
5-amino-1-[2-(1H-indol-3-yl)quinolin-4-yl]pentan-1-one
CID 59950817
methyl 4-[methyl-(2-pyridin-4-ylquinoline-4-carbonyl)amino]butanoate
CID 39491212

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one (CID 159340286) is 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one is CN(C)CCCC(=O)c1cc(-c2cc(F)c(F)c(F)c2)nc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one?
The InChIKey is LGBARDBENAVQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c1-26(2)9-5-8-20(27)15-12-19(25-18-7-4-3-6-14(15)18)13-10-16(22)21(24)17(23)11-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one?
4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one has a molecular weight of 372.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one is sourced from PubChem (CID 159340286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).