[4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium

C14H15BrF3N2O2+ — CID 157033592

IUPAC[4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium
SMILESCCC[N+](=O)c1ccc(Br)cc1N1C(=O)CCC1C(F)(F)F
InChIInChI=1S/C14H15BrF3N2O2/c1-2-7-19(22)10-4-3-9(15)8-11(10)20-12(14(16,17)18)5-6-13(20)21/h3-4,8,12H,2,5-7H2,1H3/q+1
InChIKeyKKDYERWYJFUDEB-UHFFFAOYSA-N
MW380.18 g/mol
LogP4.33
Rot. Bonds4

About [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium

[4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium (PubChem CID 157033592) has the molecular formula C14H15BrF3N2O2+ and a molecular weight of 380.18 g/mol. Its IUPAC name is [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium.

Molecular Properties

Compound Name[4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium
PubChem CID157033592
Molecular FormulaC14H15BrF3N2O2+
Molecular Weight380.18 g/mol
Exact Mass379.03
IUPAC Name[4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium
SMILESCCC[N+](=O)c1ccc(Br)cc1N1C(=O)CCC1C(F)(F)F
InChIInChI=1S/C14H15BrF3N2O2/c1-2-7-19(22)10-4-3-9(15)8-11(10)20-12(14(16,17)18)5-6-13(20)21/h3-4,8,12H,2,5-7H2,1H3/q+1
InChIKeyKKDYERWYJFUDEB-UHFFFAOYSA-N
XLogP4.33
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium?
The IUPAC name of [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium (CID 157033592) is [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium.
What is the SMILES notation for [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium?
The canonical SMILES for [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium is CCC[N+](=O)c1ccc(Br)cc1N1C(=O)CCC1C(F)(F)F.
What is the InChIKey of [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium?
The InChIKey is KKDYERWYJFUDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N2O2/c1-2-7-19(22)10-4-3-9(15)8-11(10)20-12(14(16,17)18)5-6-13(20)21/h3-4,8,12H,2,5-7H2,1H3/q+1.
What are the key properties of [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium?
[4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium has a molecular weight of 380.18 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium is sourced from PubChem (CID 157033592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).