1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C9H9F4NO2 — CID 81114580

IUPAC1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cn(CCCF)cc1C(F)(F)F
InChIInChI=1S/C9H9F4NO2/c10-2-1-3-14-4-6(8(15)16)7(5-14)9(11,12)13/h4-5H,1-3H2,(H,15,16)
InChIKeyJHXYXKABEGXRBT-UHFFFAOYSA-N
MW239.17 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 81114580) has the molecular formula C9H9F4NO2 and a molecular weight of 239.17 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID81114580
Molecular FormulaC9H9F4NO2
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cn(CCCF)cc1C(F)(F)F
InChIInChI=1S/C9H9F4NO2/c10-2-1-3-14-4-6(8(15)16)7(5-14)9(11,12)13/h4-5H,1-3H2,(H,15,16)
InChIKeyJHXYXKABEGXRBT-UHFFFAOYSA-N
XLogP2.56
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 81114580) is 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is O=C(O)c1cn(CCCF)cc1C(F)(F)F.
What is the InChIKey of 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is JHXYXKABEGXRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO2/c10-2-1-3-14-4-6(8(15)16)7(5-14)9(11,12)13/h4-5H,1-3H2,(H,15,16).
What are the key properties of 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 239.17 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 81114580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).