N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine

C21H25FN2 — CID 126080192

IUPACN-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCCCCc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1
InChIInChI=1S/C21H25FN2/c1-2-3-6-17-7-10-19(11-8-17)23-16-18-9-12-21(20(22)15-18)24-13-4-5-14-24/h7-12,15-16H,2-6,13-14H2,1H3/b23-16+
InChIKeyNOTWVNPYUUGYKF-XQNSMLJCSA-N
MW324.44 g/mol
LogP5.52
Rot. Bonds6

About N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine

N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine (PubChem CID 126080192) has the molecular formula C21H25FN2 and a molecular weight of 324.44 g/mol. Its IUPAC name is N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine.

Molecular Properties

Compound NameN-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
PubChem CID126080192
Molecular FormulaC21H25FN2
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC NameN-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCCCCc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1
InChIInChI=1S/C21H25FN2/c1-2-3-6-17-7-10-19(11-8-17)23-16-18-9-12-21(20(22)15-18)24-13-4-5-14-24/h7-12,15-16H,2-6,13-14H2,1H3/b23-16+
InChIKeyNOTWVNPYUUGYKF-XQNSMLJCSA-N
XLogP5.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.52
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-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
The IUPAC name of N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine (CID 126080192) is N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine.
What is the SMILES notation for N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
The canonical SMILES for N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine is CCCCc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
The InChIKey is NOTWVNPYUUGYKF-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H25FN2/c1-2-3-6-17-7-10-19(11-8-17)23-16-18-9-12-21(20(22)15-18)24-13-4-5-14-24/h7-12,15-16H,2-6,13-14H2,1H3/b23-16+.
What are the key properties of N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine?
N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine has a molecular weight of 324.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine is sourced from PubChem (CID 126080192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).