N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine

C19H20ClFN2 — CID 5139211

IUPACN-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1Cl
InChIInChI=1S/C19H20ClFN2/c1-13-5-6-16(11-17(13)20)22-12-15-10-18(21)19(9-14(15)2)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3/b22-12+
InChIKeyVKJAQQQFJXLRLC-WSDLNYQXSA-N
MW330.83 g/mol
LogP5.45
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine

N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine (PubChem CID 5139211) has the molecular formula C19H20ClFN2 and a molecular weight of 330.83 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
PubChem CID5139211
Molecular FormulaC19H20ClFN2
Molecular Weight330.83 g/mol
Exact Mass330.13
IUPAC NameN-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCc1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1Cl
InChIInChI=1S/C19H20ClFN2/c1-13-5-6-16(11-17(13)20)22-12-15-10-18(21)19(9-14(15)2)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3/b22-12+
InChIKeyVKJAQQQFJXLRLC-WSDLNYQXSA-N
XLogP5.45
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.83
LogP ≤ 55.45
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-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine (CID 5139211) is N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine is Cc1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The InChIKey is VKJAQQQFJXLRLC-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20ClFN2/c1-13-5-6-16(11-17(13)20)22-12-15-10-18(21)19(9-14(15)2)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3/b22-12+.
What are the key properties of N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine has a molecular weight of 330.83 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine is sourced from PubChem (CID 5139211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).