[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C14H12BrFN2O3 — CID 17499324

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccc(F)cc1
InChIInChI=1S/C14H12BrFN2O3/c15-10-5-12(17-7-10)14(20)21-8-13(19)18-6-9-1-3-11(16)4-2-9/h1-5,7,17H,6,8H2,(H,18,19)
InChIKeyMSHSPVMXGRDVAU-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.39
Rot. Bonds5

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17499324) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17499324
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccc(F)cc1
InChIInChI=1S/C14H12BrFN2O3/c15-10-5-12(17-7-10)14(20)21-8-13(19)18-6-9-1-3-11(16)4-2-9/h1-5,7,17H,6,8H2,(H,18,19)
InChIKeyMSHSPVMXGRDVAU-UHFFFAOYSA-N
XLogP2.39
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17499324) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is MSHSPVMXGRDVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c15-10-5-12(17-7-10)14(20)21-8-13(19)18-6-9-1-3-11(16)4-2-9/h1-5,7,17H,6,8H2,(H,18,19).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 355.16 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17499324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).