1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C10H10F3NO2 — CID 62384157

IUPAC1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESC=CC(C)n1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-3-6(2)14-4-7(9(15)16)8(5-14)10(11,12)13/h3-6H,1H2,2H3,(H,15,16)
InChIKeyKHEASZZUDDIGOE-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.95
Rot. Bonds3

About 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 62384157) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID62384157
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESC=CC(C)n1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-3-6(2)14-4-7(9(15)16)8(5-14)10(11,12)13/h3-6H,1H2,2H3,(H,15,16)
InChIKeyKHEASZZUDDIGOE-UHFFFAOYSA-N
XLogP2.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 62384157) is 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid is C=CC(C)n1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is KHEASZZUDDIGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-3-6(2)14-4-7(9(15)16)8(5-14)10(11,12)13/h3-6H,1H2,2H3,(H,15,16).
What are the key properties of 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 233.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 62384157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).