4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C13H12BrFN2O2 — CID 110888783

IUPAC4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC(O)c1ccc(F)cc1)c1cc(Br)c[nH]1
InChIInChI=1S/C13H12BrFN2O2/c14-9-5-11(16-6-9)13(19)17-7-12(18)8-1-3-10(15)4-2-8/h1-6,12,16,18H,7H2,(H,17,19)
InChIKeyOFXSLRUSUMMVPH-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.38
Rot. Bonds4

About 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 110888783) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
PubChem CID110888783
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC(O)c1ccc(F)cc1)c1cc(Br)c[nH]1
InChIInChI=1S/C13H12BrFN2O2/c14-9-5-11(16-6-9)13(19)17-7-12(18)8-1-3-10(15)4-2-8/h1-6,12,16,18H,7H2,(H,17,19)
InChIKeyOFXSLRUSUMMVPH-UHFFFAOYSA-N
XLogP2.38
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 110888783) is 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is O=C(NCC(O)c1ccc(F)cc1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is OFXSLRUSUMMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-9-5-11(16-6-9)13(19)17-7-12(18)8-1-3-10(15)4-2-8/h1-6,12,16,18H,7H2,(H,17,19).
What are the key properties of 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 327.15 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 110888783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).