N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine

C22H26ClFN2 — CID 50862633

IUPACN-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
SMILESCCCN1c2ccc(/C=N/c3ccc(F)c(Cl)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H26ClFN2/c1-5-10-26-21-9-6-16(11-18(21)15(2)13-22(26,3)4)14-25-17-7-8-20(24)19(23)12-17/h6-9,11-12,14-15H,5,10,13H2,1-4H3/b25-14+
InChIKeyGSKGHCDFGUPAMK-AFUMVMLFSA-N
MW372.92 g/mol
LogP6.73
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine

N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine (PubChem CID 50862633) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
PubChem CID50862633
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
SMILESCCCN1c2ccc(/C=N/c3ccc(F)c(Cl)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C22H26ClFN2/c1-5-10-26-21-9-6-16(11-18(21)15(2)13-22(26,3)4)14-25-17-7-8-20(24)19(23)12-17/h6-9,11-12,14-15H,5,10,13H2,1-4H3/b25-14+
InChIKeyGSKGHCDFGUPAMK-AFUMVMLFSA-N
XLogP6.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine (CID 50862633) is N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine is CCCN1c2ccc(/C=N/c3ccc(F)c(Cl)c3)cc2C(C)CC1(C)C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
The InChIKey is GSKGHCDFGUPAMK-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H26ClFN2/c1-5-10-26-21-9-6-16(11-18(21)15(2)13-22(26,3)4)14-25-17-7-8-20(24)19(23)12-17/h6-9,11-12,14-15H,5,10,13H2,1-4H3/b25-14+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine has a molecular weight of 372.92 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine is sourced from PubChem (CID 50862633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).