4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide

C13H15BrCl3N2O+ — CID 5103173

IUPAC4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide
SMILESO=C(NC([NH+]1CCCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrCl3N2O/c14-10-5-3-9(4-6-10)11(20)18-12(13(15,16)17)19-7-1-2-8-19/h3-6,12H,1-2,7-8H2,(H,18,20)/p+1
InChIKeyKGFUYJNBINRBOJ-UHFFFAOYSA-O
MW401.54 g/mol
LogP2.55
Rot. Bonds3

About 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide

4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide (PubChem CID 5103173) has the molecular formula C13H15BrCl3N2O+ and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide
PubChem CID5103173
Molecular FormulaC13H15BrCl3N2O+
Molecular Weight401.54 g/mol
Exact Mass398.94
IUPAC Name4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide
SMILESO=C(NC([NH+]1CCCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrCl3N2O/c14-10-5-3-9(4-6-10)11(20)18-12(13(15,16)17)19-7-1-2-8-19/h3-6,12H,1-2,7-8H2,(H,18,20)/p+1
InChIKeyKGFUYJNBINRBOJ-UHFFFAOYSA-O
XLogP2.55
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide?
The IUPAC name of 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide (CID 5103173) is 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide is O=C(NC([NH+]1CCCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide?
The InChIKey is KGFUYJNBINRBOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14BrCl3N2O/c14-10-5-3-9(4-6-10)11(20)18-12(13(15,16)17)19-7-1-2-8-19/h3-6,12H,1-2,7-8H2,(H,18,20)/p+1.
What are the key properties of 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide?
4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide has a molecular weight of 401.54 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide is sourced from PubChem (CID 5103173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).