1-(2-fluoroethyl)pyrrole-3-carboxylic acid

C7H8FNO2 — CID 80695902

IUPAC1-(2-fluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCF)c1
InChIInChI=1S/C7H8FNO2/c8-2-4-9-3-1-6(5-9)7(10)11/h1,3,5H,2,4H2,(H,10,11)
InChIKeyAXFXXYSGUGCMGE-UHFFFAOYSA-N
MW157.14 g/mol
LogP1.16
Rot. Bonds3

About 1-(2-fluoroethyl)pyrrole-3-carboxylic acid

1-(2-fluoroethyl)pyrrole-3-carboxylic acid (PubChem CID 80695902) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 1-(2-fluoroethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)pyrrole-3-carboxylic acid
PubChem CID80695902
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name1-(2-fluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCF)c1
InChIInChI=1S/C7H8FNO2/c8-2-4-9-3-1-6(5-9)7(10)11/h1,3,5H,2,4H2,(H,10,11)
InChIKeyAXFXXYSGUGCMGE-UHFFFAOYSA-N
XLogP1.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)pyrrole-3-carboxylic acid (CID 80695902) is 1-(2-fluoroethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(CCF)c1.
What is the InChIKey of 1-(2-fluoroethyl)pyrrole-3-carboxylic acid?
The InChIKey is AXFXXYSGUGCMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c8-2-4-9-3-1-6(5-9)7(10)11/h1,3,5H,2,4H2,(H,10,11).
What are the key properties of 1-(2-fluoroethyl)pyrrole-3-carboxylic acid?
1-(2-fluoroethyl)pyrrole-3-carboxylic acid has a molecular weight of 157.14 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 80695902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).