(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium

C22H24FN2+ — CID 7482493

IUPAC(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccccc1F)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C22H23FN2/c1-2-14-24(17-20-11-6-7-13-22(20)23)18-21-12-8-15-25(21)16-19-9-4-3-5-10-19/h2-13,15H,1,14,16-18H2/p+1
InChIKeyXIPVWGRDMUGDFF-UHFFFAOYSA-O
MW335.45 g/mol
LogP3.45
Rot. Bonds8

About (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium

(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium (PubChem CID 7482493) has the molecular formula C22H24FN2+ and a molecular weight of 335.45 g/mol. Its IUPAC name is (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium
PubChem CID7482493
Molecular FormulaC22H24FN2+
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccccc1F)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C22H23FN2/c1-2-14-24(17-20-11-6-7-13-22(20)23)18-21-12-8-15-25(21)16-19-9-4-3-5-10-19/h2-13,15H,1,14,16-18H2/p+1
InChIKeyXIPVWGRDMUGDFF-UHFFFAOYSA-O
XLogP3.45
TPSA9.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium?
The IUPAC name of (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium (CID 7482493) is (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium.
What is the SMILES notation for (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium?
The canonical SMILES for (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium is C=CC[NH+](Cc1ccccc1F)Cc1cccn1Cc1ccccc1.
What is the InChIKey of (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium?
The InChIKey is XIPVWGRDMUGDFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23FN2/c1-2-14-24(17-20-11-6-7-13-22(20)23)18-21-12-8-15-25(21)16-19-9-4-3-5-10-19/h2-13,15H,1,14,16-18H2/p+1.
What are the key properties of (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium?
(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium has a molecular weight of 335.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium is sourced from PubChem (CID 7482493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).