butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate

C11H14F3NO2 — CID 114609431

IUPACbutyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCCCCOC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-2-3-7-17-10(16)9-5-4-6-15(9)8-11(12,13)14/h4-6H,2-3,7-8H2,1H3
InChIKeyVLYVNVCNSBVJSO-UHFFFAOYSA-N
MW249.23 g/mol
LogP3.01
Rot. Bonds5

About butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate

butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (PubChem CID 114609431) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
PubChem CID114609431
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Namebutyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
SMILESCCCCOC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-2-3-7-17-10(16)9-5-4-6-15(9)8-11(12,13)14/h4-6H,2-3,7-8H2,1H3
InChIKeyVLYVNVCNSBVJSO-UHFFFAOYSA-N
XLogP3.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609419
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
CID 105422096
6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
CID 171341955
ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
CID 105421997
dibutyl benzene-1,2-dicarboxylate
CID 69108201
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-methylpyrazole-3-carboxylate
CID 58764675
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
N-[(2R)-1-hydroxybutan-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 104940018

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate (CID 114609431) is butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is CCCCOC(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
The InChIKey is VLYVNVCNSBVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-2-3-7-17-10(16)9-5-4-6-15(9)8-11(12,13)14/h4-6H,2-3,7-8H2,1H3.
What are the key properties of butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate?
butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate has a molecular weight of 249.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114609431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).