5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid

C7H6BrF2NO2 — CID 79112629

IUPAC5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(CC(F)F)c1
InChIInChI=1S/C7H6BrF2NO2/c8-5-1-4(7(12)13)2-11(5)3-6(9)10/h1-2,6H,3H2,(H,12,13)
InChIKeyQOAYDVPNMQEYGR-UHFFFAOYSA-N
MW254.03 g/mol
LogP2.21
Rot. Bonds3

About 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid

5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid (PubChem CID 79112629) has the molecular formula C7H6BrF2NO2 and a molecular weight of 254.03 g/mol. Its IUPAC name is 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
PubChem CID79112629
Molecular FormulaC7H6BrF2NO2
Molecular Weight254.03 g/mol
Exact Mass252.95
IUPAC Name5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(CC(F)F)c1
InChIInChI=1S/C7H6BrF2NO2/c8-5-1-4(7(12)13)2-11(5)3-6(9)10/h1-2,6H,3H2,(H,12,13)
InChIKeyQOAYDVPNMQEYGR-UHFFFAOYSA-N
XLogP2.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.03
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid (CID 79112629) is 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid is O=C(O)c1cc(Br)n(CC(F)F)c1.
What is the InChIKey of 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
The InChIKey is QOAYDVPNMQEYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO2/c8-5-1-4(7(12)13)2-11(5)3-6(9)10/h1-2,6H,3H2,(H,12,13).
What are the key properties of 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid has a molecular weight of 254.03 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79112629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).