N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine

C21H24ClFN2 — CID 50859094

IUPACN-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine
SMILESCc1cc2c(cc1/C=N/c1ccc(F)c(Cl)c1)C(C)CC(C)(C)N2C
InChIInChI=1S/C21H24ClFN2/c1-13-8-20-17(14(2)11-21(3,4)25(20)5)9-15(13)12-24-16-6-7-19(23)18(22)10-16/h6-10,12,14H,11H2,1-5H3/b24-12+
InChIKeyYPMIGDXXZQBEEG-WYMPLXKRSA-N
MW358.89 g/mol
LogP6.26
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine

N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine (PubChem CID 50859094) has the molecular formula C21H24ClFN2 and a molecular weight of 358.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine
PubChem CID50859094
Molecular FormulaC21H24ClFN2
Molecular Weight358.89 g/mol
Exact Mass358.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine
SMILESCc1cc2c(cc1/C=N/c1ccc(F)c(Cl)c1)C(C)CC(C)(C)N2C
InChIInChI=1S/C21H24ClFN2/c1-13-8-20-17(14(2)11-21(3,4)25(20)5)9-15(13)12-24-16-6-7-19(23)18(22)10-16/h6-10,12,14H,11H2,1-5H3/b24-12+
InChIKeyYPMIGDXXZQBEEG-WYMPLXKRSA-N
XLogP6.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 56.26
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-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine (CID 50859094) is N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine is Cc1cc2c(cc1/C=N/c1ccc(F)c(Cl)c1)C(C)CC(C)(C)N2C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine?
The InChIKey is YPMIGDXXZQBEEG-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H24ClFN2/c1-13-8-20-17(14(2)11-21(3,4)25(20)5)9-15(13)12-24-16-6-7-19(23)18(22)10-16/h6-10,12,14H,11H2,1-5H3/b24-12+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine?
N-(3-chloro-4-fluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine has a molecular weight of 358.89 g/mol, XLogP of 6.26, 2 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-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine is sourced from PubChem (CID 50859094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).