1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C10H8F3NO2 — CID 63655873

IUPAC1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESC#CCCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c1-2-3-4-14-5-7(9(15)16)8(6-14)10(11,12)13/h1,5-6H,3-4H2,(H,15,16)
InChIKeyXVHNKPFMRUSGMC-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.23
Rot. Bonds3

About 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 63655873) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID63655873
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESC#CCCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c1-2-3-4-14-5-7(9(15)16)8(6-14)10(11,12)13/h1,5-6H,3-4H2,(H,15,16)
InChIKeyXVHNKPFMRUSGMC-UHFFFAOYSA-N
XLogP2.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 63655873) is 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid is C#CCCn1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is XVHNKPFMRUSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-2-3-4-14-5-7(9(15)16)8(6-14)10(11,12)13/h1,5-6H,3-4H2,(H,15,16).
What are the key properties of 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 231.17 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 63655873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).