N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile

C54H58F6N6O — CID 158056618

IUPACN,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
SMILESCCN(CC)CC.CN.N#Cc1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.[H]/N=C(\CO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C24H21F3N2O.C23H17F3N2.C6H15N.CH5N/c25-24(26,27)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-29(23)21-10-5-17(6-11-21)22(28)15-30;24-23(25,26)20-8-5-17(6-9-20)18-7-12-22-19(14-18)2-1-13-28(22)21-10-3-16(15-27)4-11-21;1-4-7(5-2)6-3;1-2/h3-12,14,28,30H,1-2,13,15H2;3-12,14H,1-2,13H2;4-6H2,1-3H3;2H2,1H3/b28-22+;;;
InChIKeyFKDBJGJVFXOENA-CXLBPOAWSA-N
MW921.09 g/mol
LogP13.07
Rot. Bonds9

About N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile

N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile (PubChem CID 158056618) has the molecular formula C54H58F6N6O and a molecular weight of 921.09 g/mol. Its IUPAC name is N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile.

Molecular Properties

Compound NameN,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
PubChem CID158056618
Molecular FormulaC54H58F6N6O
Molecular Weight921.09 g/mol
Exact Mass920.46
IUPAC NameN,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
SMILESCCN(CC)CC.CN.N#Cc1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.[H]/N=C(\CO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C24H21F3N2O.C23H17F3N2.C6H15N.CH5N/c25-24(26,27)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-29(23)21-10-5-17(6-11-21)22(28)15-30;24-23(25,26)20-8-5-17(6-9-20)18-7-12-22-19(14-18)2-1-13-28(22)21-10-3-16(15-27)4-11-21;1-4-7(5-2)6-3;1-2/h3-12,14,28,30H,1-2,13,15H2;3-12,14H,1-2,13H2;4-6H2,1-3H3;2H2,1H3/b28-22+;;;
InChIKeyFKDBJGJVFXOENA-CXLBPOAWSA-N
XLogP13.07
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.09
LogP ≤ 513.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The IUPAC name of N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile (CID 158056618) is N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile.
What is the SMILES notation for N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The canonical SMILES for N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile is CCN(CC)CC.CN.N#Cc1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.[H]/N=C(\CO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
The InChIKey is FKDBJGJVFXOENA-CXLBPOAWSA-N. The full InChI is InChI=1S/C24H21F3N2O.C23H17F3N2.C6H15N.CH5N/c25-24(26,27)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-29(23)21-10-5-17(6-11-21)22(28)15-30;24-23(25,26)20-8-5-17(6-9-20)18-7-12-22-19(14-18)2-1-13-28(22)21-10-3-16(15-27)4-11-21;1-4-7(5-2)6-3;1-2/h3-12,14,28,30H,1-2,13,15H2;3-12,14H,1-2,13H2;4-6H2,1-3H3;2H2,1H3/b28-22+;;;.
What are the key properties of N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile?
N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile has a molecular weight of 921.09 g/mol, XLogP of 13.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;methanamine;4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzonitrile is sourced from PubChem (CID 158056618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).