3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate

C12H17F3N2O3 — CID 61491739

IUPAC3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCCCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-2-17-7-9(16)6-10(17)11(18)20-5-3-4-19-8-12(13,14)15/h6-7H,2-5,8,16H2,1H3
InChIKeyWTCULGRGGNYKKC-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.22
Rot. Bonds7

About 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate

3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate (PubChem CID 61491739) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
PubChem CID61491739
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCCCOCC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-2-17-7-9(16)6-10(17)11(18)20-5-3-4-19-8-12(13,14)15/h6-7H,2-5,8,16H2,1H3
InChIKeyWTCULGRGGNYKKC-UHFFFAOYSA-N
XLogP2.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 63450638
6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107706189
4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61310258
2-(2,2,2-trifluoroethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61490592
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
[3-(methylamino)-3-oxopropyl] 4-amino-1-ethylpyrrole-2-carboxylate
CID 62326291
(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate
CID 116790275
2-pyrrolidin-1-ylethyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107913367
2-methylpropyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61309440
methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate
CID 54956397
3-ethoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 65180401
4-amino-N-cyclopropyl-1-ethyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 55006736

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate (CID 61491739) is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate is CCn1cc(N)cc1C(=O)OCCCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate?
The InChIKey is WTCULGRGGNYKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-2-17-7-9(16)6-10(17)11(18)20-5-3-4-19-8-12(13,14)15/h6-7H,2-5,8,16H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate?
3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 61491739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).