2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine

C20H20F3N3 — CID 123527708

IUPAC2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3/c21-20(22,23)18-6-3-14(4-7-18)13-26-9-1-2-16-10-15(5-8-19(16)26)17(11-24)12-25/h3-8,10-12,17,24-25H,1-2,9,13H2/b24-11+,25-12+
InChIKeyQYBLOSRWJYKYHW-DHSUVYDUSA-N
MW359.40 g/mol
LogP5.04
Rot. Bonds5

About 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine

2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine (PubChem CID 123527708) has the molecular formula C20H20F3N3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine.

Molecular Properties

Compound Name2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
PubChem CID123527708
Molecular FormulaC20H20F3N3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3/c21-20(22,23)18-6-3-14(4-7-18)13-26-9-1-2-16-10-15(5-8-19(16)26)17(11-24)12-25/h3-8,10-12,17,24-25H,1-2,9,13H2/b24-11+,25-12+
InChIKeyQYBLOSRWJYKYHW-DHSUVYDUSA-N
XLogP5.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine with MolForge

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Related Compounds

N-(4-phenylphenyl)-1-[3-(1-piperidyl)propyl]-6-(trifluoromethyl)quinolin-4-imine
CID 72703699
6-(4-(4-Methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline
CID 53327817
3-Propan-2-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 63386100
1-[2-(4-Aminophenyl)ethyl]-4-(3-trifluormethylphenyl) piperazine
CID 129718620
2-[2-(4-Phenylpiperidino)-5-trifluoromethyl-benzylidene]malononitrile
CID 129753280
(2S)-2-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 166445951
(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 166445953
Triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium
CID 4017652
(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine
CID 10335631
4-cyclohexyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10041749
(3aR,4S,9bS)-4-phenyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11983218
6-[4-(Trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinoline
CID 12001117

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
The IUPAC name of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine (CID 123527708) is 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine.
What is the SMILES notation for 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
The canonical SMILES for 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine is [H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
The InChIKey is QYBLOSRWJYKYHW-DHSUVYDUSA-N. The full InChI is InChI=1S/C20H20F3N3/c21-20(22,23)18-6-3-14(4-7-18)13-26-9-1-2-16-10-15(5-8-19(16)26)17(11-24)12-25/h3-8,10-12,17,24-25H,1-2,9,13H2/b24-11+,25-12+.
What are the key properties of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine has a molecular weight of 359.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine is sourced from PubChem (CID 123527708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).