N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine

C21H22BrFN2 — CID 50865605

IUPACN-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
SMILESCC1=CC(C)(C)N(C)c2cc(F)c(/C=N/c3ccc(Br)cc3C)cc21
InChIInChI=1S/C21H22BrFN2/c1-13-8-16(22)6-7-19(13)24-12-15-9-17-14(2)11-21(3,4)25(5)20(17)10-18(15)23/h6-12H,1-5H3/b24-12+
InChIKeySTKBZMQXAYPWGA-WYMPLXKRSA-N
MW401.32 g/mol
LogP6.28
Rot. Bonds2

About N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine

N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine (PubChem CID 50865605) has the molecular formula C21H22BrFN2 and a molecular weight of 401.32 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
PubChem CID50865605
Molecular FormulaC21H22BrFN2
Molecular Weight401.32 g/mol
Exact Mass400.10
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
SMILESCC1=CC(C)(C)N(C)c2cc(F)c(/C=N/c3ccc(Br)cc3C)cc21
InChIInChI=1S/C21H22BrFN2/c1-13-8-16(22)6-7-19(13)24-12-15-9-17-14(2)11-21(3,4)25(5)20(17)10-18(15)23/h6-12H,1-5H3/b24-12+
InChIKeySTKBZMQXAYPWGA-WYMPLXKRSA-N
XLogP6.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 50865470
N-(4-fluoro-3-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865604
1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)-N-phenylmethanimine
CID 50865430
N-(2-ethoxyphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865423
N-(4-bromo-2-methylphenyl)-1-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50870031
N-(3,4-dichlorophenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865569
N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50859847
N-(3-chloro-4-methoxyphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865263
N-(2-fluorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869663
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865744
N-(2,4-dichlorophenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867579
ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate
CID 50865385

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine (CID 50865605) is N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine is CC1=CC(C)(C)N(C)c2cc(F)c(/C=N/c3ccc(Br)cc3C)cc21.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine?
The InChIKey is STKBZMQXAYPWGA-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22BrFN2/c1-13-8-16(22)6-7-19(13)24-12-15-9-17-14(2)11-21(3,4)25(5)20(17)10-18(15)23/h6-12H,1-5H3/b24-12+.
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine?
N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine has a molecular weight of 401.32 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine is sourced from PubChem (CID 50865605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).