3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine

C17H19F3N2 — CID 91099059

IUPAC3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine
SMILES[H]/N=C/CC(=C)C1C=c2ccc(C(C)(C)C(F)(F)F)nc2=CC1
InChIInChI=1S/C17H19F3N2/c1-11(8-9-21)12-4-6-14-13(10-12)5-7-15(22-14)16(2,3)17(18,19)20/h5-7,9-10,12,21H,1,4,8H2,2-3H3/b21-9+
InChIKeyOYQHWJZKGGWMNU-ZVBGSRNCSA-N
MW308.35 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine

3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine (PubChem CID 91099059) has the molecular formula C17H19F3N2 and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine.

Molecular Properties

Compound Name3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine
PubChem CID91099059
Molecular FormulaC17H19F3N2
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine
SMILES[H]/N=C/CC(=C)C1C=c2ccc(C(C)(C)C(F)(F)F)nc2=CC1
InChIInChI=1S/C17H19F3N2/c1-11(8-9-21)12-4-6-14-13(10-12)5-7-15(22-14)16(2,3)17(18,19)20/h5-7,9-10,12,21H,1,4,8H2,2-3H3/b21-9+
InChIKeyOYQHWJZKGGWMNU-ZVBGSRNCSA-N
XLogP3.10
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine?
The IUPAC name of 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine (CID 91099059) is 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine.
What is the SMILES notation for 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine?
The canonical SMILES for 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine is [H]/N=C/CC(=C)C1C=c2ccc(C(C)(C)C(F)(F)F)nc2=CC1.
What is the InChIKey of 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine?
The InChIKey is OYQHWJZKGGWMNU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H19F3N2/c1-11(8-9-21)12-4-6-14-13(10-12)5-7-15(22-14)16(2,3)17(18,19)20/h5-7,9-10,12,21H,1,4,8H2,2-3H3/b21-9+.
What are the key properties of 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine?
3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine has a molecular weight of 308.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-6,7-dihydroquinolin-6-yl]but-3-en-1-imine is sourced from PubChem (CID 91099059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).