1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid

C10H10F3NO2 — CID 84756278

IUPAC1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESC=CCCn1ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-2-3-5-14-6-4-7(9(15)16)8(14)10(11,12)13/h2,4,6H,1,3,5H2,(H,15,16)
InChIKeyMYILWWKNONLDFZ-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.78
Rot. Bonds4

About 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid

1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 84756278) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID84756278
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESC=CCCn1ccc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-2-3-5-14-6-4-7(9(15)16)8(14)10(11,12)13/h2,4,6H,1,3,5H2,(H,15,16)
InChIKeyMYILWWKNONLDFZ-UHFFFAOYSA-N
XLogP2.78
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736289
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
2-methyl-1H-pyrrole-3-carboxylic acid
CID 255666
5-methyl-1H-pyrrole-3-carboxylic acid
CID 34179172
1-(cyclopropylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16788534
1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228190
1-benzyl-1H-pyrrole-3-carboxylic acid
CID 49788389
1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 5008278
2-Methyl-1-phenylpyrrole-3-carboxylic acid
CID 68571473

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 84756278) is 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid is C=CCCn1ccc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is MYILWWKNONLDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-2-3-5-14-6-4-7(9(15)16)8(14)10(11,12)13/h2,4,6H,1,3,5H2,(H,15,16).
What are the key properties of 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 233.19 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 84756278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).