4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one

C21H17F5N2O — CID 160902489

IUPAC4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one
SMILESCN(C)CCCC(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)nc2ccccc12
InChIInChI=1S/C21H17F5N2O/c1-28(2)9-5-8-15(29)12-10-14(27-13-7-4-3-6-11(12)13)16-17(22)19(24)21(26)20(25)18(16)23/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeySPRQUNIDMYKXMY-UHFFFAOYSA-N
MW408.37 g/mol
LogP5.12
Rot. Bonds6

About 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one

4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one (PubChem CID 160902489) has the molecular formula C21H17F5N2O and a molecular weight of 408.37 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one
PubChem CID160902489
Molecular FormulaC21H17F5N2O
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one
SMILESCN(C)CCCC(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)nc2ccccc12
InChIInChI=1S/C21H17F5N2O/c1-28(2)9-5-8-15(29)12-10-14(27-13-7-4-3-6-11(12)13)16-17(22)19(24)21(26)20(25)18(16)23/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeySPRQUNIDMYKXMY-UHFFFAOYSA-N
XLogP5.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dimethylamino)-1-[2-(3,4,5-trifluorophenyl)quinolin-4-yl]butan-1-one
CID 159340286
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-(5-bromothiophen-2-yl)-N-[3-(dimethylamino)propyl]quinoline-4-carboxamide
CID 15991683
N-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 3471977
5-amino-1-[2-(1H-indol-3-yl)quinolin-4-yl]pentan-1-one
CID 59950817
1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
N-[3-(dimethylamino)propyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512118
1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea
CID 8628003

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one (CID 160902489) is 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one is CN(C)CCCC(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)nc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one?
The InChIKey is SPRQUNIDMYKXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O/c1-28(2)9-5-8-15(29)12-10-14(27-13-7-4-3-6-11(12)13)16-17(22)19(24)21(26)20(25)18(16)23/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one?
4-(dimethylamino)-1-[2-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one has a molecular weight of 408.37 g/mol, XLogP of 5.12, 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-(2,3,4,5,6-pentafluorophenyl)quinolin-4-yl]butan-1-one is sourced from PubChem (CID 160902489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).