2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one

C21H22F3N3O — CID 44533435

IUPAC2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCCNCc2cccc(C(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)16-7-5-6-15(12-16)14-25-10-3-4-11-26-20-13-19(28)17-8-1-2-9-18(17)27-20/h1-2,5-9,12-13,25H,3-4,10-11,14H2,(H2,26,27,28)
InChIKeyHXLCJDZAMSKTCC-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.53
Rot. Bonds8

About 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one

2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one (PubChem CID 44533435) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one
PubChem CID44533435
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCCNCc2cccc(C(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)16-7-5-6-15(12-16)14-25-10-3-4-11-26-20-13-19(28)17-8-1-2-9-18(17)27-20/h1-2,5-9,12-13,25H,3-4,10-11,14H2,(H2,26,27,28)
InChIKeyHXLCJDZAMSKTCC-UHFFFAOYSA-N
XLogP4.53
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-4-oxohydroquinoline
CID 161091
2,8-Bis(trifluoromethyl)quinolin-4-ol
CID 736140
7-(Trifluorophenyl)quinolin-4-ol
CID 67582
2,6-Bis(trifluoromethyl)quinolin-4(1H)-one
CID 2736155
8-Methyl-2-(trifluoromethyl)-4-quinolinol
CID 2775089
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
2-(Trifluoromethyl)quinolin-4-ol
CID 314576
6-Methyl-2-(trifluoromethyl)-4-quinolinol
CID 2775088
4-Hydroxy-6-methyl-2-phenylquinoline
CID 730810
Kuc100229
CID 9547783
8-(Trifluoromethyl)quinolin-4-ol
CID 90261
4-Hydroxy-6-methylquinoline
CID 256080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one (CID 44533435) is 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one is O=c1cc(NCCCCNCc2cccc(C(F)(F)F)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one?
The InChIKey is HXLCJDZAMSKTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c22-21(23,24)16-7-5-6-15(12-16)14-25-10-3-4-11-26-20-13-19(28)17-8-1-2-9-18(17)27-20/h1-2,5-9,12-13,25H,3-4,10-11,14H2,(H2,26,27,28).
What are the key properties of 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one?
2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one has a molecular weight of 389.42 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).