N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine

C18H18BrFN2 — CID 3946575

IUPACN-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C18H18BrFN2/c1-13-10-18(22-8-2-3-9-22)17(20)11-14(13)12-21-16-6-4-15(19)5-7-16/h4-7,10-12H,2-3,8-9H2,1H3/b21-12+
InChIKeyIAJKBWJZGFACRN-CIAFOILYSA-N
MW361.26 g/mol
LogP5.25
Rot. Bonds3

About N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine

N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine (PubChem CID 3946575) has the molecular formula C18H18BrFN2 and a molecular weight of 361.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
PubChem CID3946575
Molecular FormulaC18H18BrFN2
Molecular Weight361.26 g/mol
Exact Mass360.06
IUPAC NameN-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C18H18BrFN2/c1-13-10-18(22-8-2-3-9-22)17(20)11-14(13)12-21-16-6-4-15(19)5-7-16/h4-7,10-12H,2-3,8-9H2,1H3/b21-12+
InChIKeyIAJKBWJZGFACRN-CIAFOILYSA-N
XLogP5.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.25
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-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The IUPAC name of N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine (CID 3946575) is N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine.
What is the SMILES notation for N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The canonical SMILES for N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine is Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The InChIKey is IAJKBWJZGFACRN-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18BrFN2/c1-13-10-18(22-8-2-3-9-22)17(20)11-14(13)12-21-16-6-4-15(19)5-7-16/h4-7,10-12H,2-3,8-9H2,1H3/b21-12+.
What are the key properties of N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine has a molecular weight of 361.26 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine is sourced from PubChem (CID 3946575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).