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

C11H10F3NO2 — CID 104808341

IUPAC1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCC#CCCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-2-3-4-5-15-6-8(10(16)17)9(7-15)11(12,13)14/h6-7H,4-5H2,1H3,(H,16,17)
InChIKeyFOLONYAHGMBSSL-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.62
Rot. Bonds3

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

1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 104808341) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID104808341
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCC#CCCn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-2-3-4-5-15-6-8(10(16)17)9(7-15)11(12,13)14/h6-7H,4-5H2,1H3,(H,16,17)
InChIKeyFOLONYAHGMBSSL-UHFFFAOYSA-N
XLogP2.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 63655873
1-(3-fluoropropyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 81114580
1-(2-propylsulfonylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 106726396
1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 62265020
1-(oxolan-2-ylmethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 62549631
1-but-3-en-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 62384157
1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 107882518
ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 14370787
1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 64748729
1-[2-(dimethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 64829512
6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66487885
1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol
CID 104809209

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 104808341) is 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid is CC#CCCn1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is FOLONYAHGMBSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-2-3-4-5-15-6-8(10(16)17)9(7-15)11(12,13)14/h6-7H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 245.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 104808341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).