1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid

C8H8F3NO2 — CID 79103257

IUPAC1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCC(F)(F)F)c1
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)2-4-12-3-1-6(5-12)7(13)14/h1,3,5H,2,4H2,(H,13,14)
InChIKeySSDUJINIYCXZJH-UHFFFAOYSA-N
MW207.15 g/mol
LogP2.14
Rot. Bonds3

About 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid

1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid (PubChem CID 79103257) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid
PubChem CID79103257
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCC(F)(F)F)c1
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)2-4-12-3-1-6(5-12)7(13)14/h1,3,5H,2,4H2,(H,13,14)
InChIKeySSDUJINIYCXZJH-UHFFFAOYSA-N
XLogP2.14
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid (CID 79103257) is 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(CCC(F)(F)F)c1.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid?
The InChIKey is SSDUJINIYCXZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c9-8(10,11)2-4-12-3-1-6(5-12)7(13)14/h1,3,5H,2,4H2,(H,13,14).
What are the key properties of 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid?
1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid has a molecular weight of 207.15 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).