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

C21H23Cl2FN2 — CID 50861380

IUPAC1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine
SMILESCCN1c2cc(Cl)c(/C=N/c3ccc(F)c(Cl)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C21H23Cl2FN2/c1-5-26-20-10-17(22)14(8-16(20)13(2)11-21(26,3)4)12-25-15-6-7-19(24)18(23)9-15/h6-10,12-13H,5,11H2,1-4H3/b25-12+
InChIKeyBWXJYQVQDXKEFX-BRJLIKDPSA-N
MW393.33 g/mol
LogP7.00
Rot. Bonds3

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

1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine (PubChem CID 50861380) has the molecular formula C21H23Cl2FN2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine.

Molecular Properties

Compound Name1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine
PubChem CID50861380
Molecular FormulaC21H23Cl2FN2
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine
SMILESCCN1c2cc(Cl)c(/C=N/c3ccc(F)c(Cl)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C21H23Cl2FN2/c1-5-26-20-10-17(22)14(8-16(20)13(2)11-21(26,3)4)12-25-15-6-7-19(24)18(23)9-15/h6-10,12-13H,5,11H2,1-4H3/b25-12+
InChIKeyBWXJYQVQDXKEFX-BRJLIKDPSA-N
XLogP7.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 57.00
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 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine?
The IUPAC name of 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine (CID 50861380) is 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine.
What is the SMILES notation for 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine?
The canonical SMILES for 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine is CCN1c2cc(Cl)c(/C=N/c3ccc(F)c(Cl)c3)cc2C(C)CC1(C)C.
What is the InChIKey of 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine?
The InChIKey is BWXJYQVQDXKEFX-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H23Cl2FN2/c1-5-26-20-10-17(22)14(8-16(20)13(2)11-21(26,3)4)12-25-15-6-7-19(24)18(23)9-15/h6-10,12-13H,5,11H2,1-4H3/b25-12+.
What are the key properties of 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine?
1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine has a molecular weight of 393.33 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-chloro-4-fluorophenyl)methanimine is sourced from PubChem (CID 50861380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).