butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate

C11H16F3NO2 — CID 175688995

IUPACbutyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-2-3-6-17-10(16)15-5-4-9(8-15)7-11(12,13)14/h4H,2-3,5-8H2,1H3
InChIKeyUEPSZHGDKVYRBO-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.12
Rot. Bonds4

About butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate

butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 175688995) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID175688995
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Namebutyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-2-3-6-17-10(16)15-5-4-9(8-15)7-11(12,13)14/h4H,2-3,5-8H2,1H3
InChIKeyUEPSZHGDKVYRBO-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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butyl 3-propanoylazetidine-1-carboxylate
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butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
butyl 6-acetyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
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butyl 4-oxoazepane-1-carboxylate
CID 23137098

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate (CID 175688995) is butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate is CCCCOC(=O)N1CC=C(CC(F)(F)F)C1.
What is the InChIKey of butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is UEPSZHGDKVYRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-2-3-6-17-10(16)15-5-4-9(8-15)7-11(12,13)14/h4H,2-3,5-8H2,1H3.
What are the key properties of butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 251.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 175688995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).