4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide

C17H20BrFN2O2 — CID 78895676

IUPAC4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C17H20BrFN2O2/c1-12(2)21-11-13(18)10-16(21)17(22)20(3)8-9-23-15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3
InChIKeyCKHKFOQQEBIBGI-UHFFFAOYSA-N
MW383.26 g/mol
LogP4.12
Rot. Bonds6

About 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 78895676) has the molecular formula C17H20BrFN2O2 and a molecular weight of 383.26 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID78895676
Molecular FormulaC17H20BrFN2O2
Molecular Weight383.26 g/mol
Exact Mass382.07
IUPAC Name4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C17H20BrFN2O2/c1-12(2)21-11-13(18)10-16(21)17(22)20(3)8-9-23-15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3
InChIKeyCKHKFOQQEBIBGI-UHFFFAOYSA-N
XLogP4.12
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide (CID 78895676) is 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)N(C)CCOc1ccc(F)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is CKHKFOQQEBIBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O2/c1-12(2)21-11-13(18)10-16(21)17(22)20(3)8-9-23-15-6-4-14(19)5-7-15/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 383.26 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 78895676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).