ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate

C10H13F2NO2 — CID 126843952

IUPACethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(CC)c1C(F)F
InChIInChI=1S/C10H13F2NO2/c1-3-13-6-5-7(8(13)9(11)12)10(14)15-4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyHLLQFWIWFYZUDD-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.62
Rot. Bonds4

About ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate

ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate (PubChem CID 126843952) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate
PubChem CID126843952
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Nameethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(CC)c1C(F)F
InChIInChI=1S/C10H13F2NO2/c1-3-13-6-5-7(8(13)9(11)12)10(14)15-4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyHLLQFWIWFYZUDD-UHFFFAOYSA-N
XLogP2.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
CID 46835601
ethyl 2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 134683429
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
CID 118496136
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 2-methyl-1-tri(propan-2-yl)silylpyrrole-3-carboxylate
CID 90387563
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 178045868
ethyl 7-hydroxypyrrolo[2,3-b]pyridine-4-carboxylate
CID 152705884
ethyl 2,3-bis(fluoroamino)benzoate
CID 141129838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate (CID 126843952) is ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate is CCOC(=O)c1ccn(CC)c1C(F)F.
What is the InChIKey of ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate?
The InChIKey is HLLQFWIWFYZUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-3-13-6-5-7(8(13)9(11)12)10(14)15-4-2/h5-6,9H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate?
ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate is sourced from PubChem (CID 126843952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).