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

C23H26F3N3 — CID 123864674

IUPAC2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)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(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3/c1-22(2,23(24,25)26)20-8-5-16(6-9-20)15-29-11-3-4-18-12-17(7-10-21(18)29)19(13-27)14-28/h5-10,12-14,19,27-28H,3-4,11,15H2,1-2H3/b27-13+,28-14+
InChIKeyVJHAUIICCWHVER-OCHFTUDZSA-N
MW401.48 g/mol
LogP5.86
Rot. Bonds6

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

2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine (PubChem CID 123864674) has the molecular formula C23H26F3N3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine.

Molecular Properties

Compound Name2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
PubChem CID123864674
Molecular FormulaC23H26F3N3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)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(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3/c1-22(2,23(24,25)26)20-8-5-16(6-9-20)15-29-11-3-4-18-12-17(7-10-21(18)29)19(13-27)14-28/h5-10,12-14,19,27-28H,3-4,11,15H2,1-2H3/b27-13+,28-14+
InChIKeyVJHAUIICCWHVER-OCHFTUDZSA-N
XLogP5.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15458191
(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 166445953
4,4-Bis(4-fluorophenyl)-1,6-dimethyl-2,3-dihydroquinoline
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(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine
CID 10335631
6-(3-fluorophenyl)-2,4,4-trimethyl-2,3-dihydro-1H-quinoline
CID 9878537
(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
N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline
CID 12064184
1-[2-(Difluoromethyl)-4-methylphenyl]-4-(4-propylcyclohexyl)piperidine
CID 18517264
1-[2-(Difluoromethyl)-4-methylphenyl]-4-(4-methylcyclohexyl)piperidine
CID 20591649
1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine
CID 20823473

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
The IUPAC name of 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine (CID 123864674) is 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine.
What is the SMILES notation for 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
The canonical SMILES for 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)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(C)(C)C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
The InChIKey is VJHAUIICCWHVER-OCHFTUDZSA-N. The full InChI is InChI=1S/C23H26F3N3/c1-22(2,23(24,25)26)20-8-5-16(6-9-20)15-29-11-3-4-18-12-17(7-10-21(18)29)19(13-27)14-28/h5-10,12-14,19,27-28H,3-4,11,15H2,1-2H3/b27-13+,28-14+.
What are the key properties of 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine?
2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine has a molecular weight of 401.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine is sourced from PubChem (CID 123864674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).