ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate

C9H11F2NO2 — CID 178045868

IUPACethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)ccn1CCF
InChIInChI=1S/C9H11F2NO2/c1-2-14-9(13)8-7(11)3-5-12(8)6-4-10/h3,5H,2,4,6H2,1H3
InChIKeyNRWXVBWMZSDXIK-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.77
Rot. Bonds4

About ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate

ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 178045868) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID178045868
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)ccn1CCF
InChIInChI=1S/C9H11F2NO2/c1-2-14-9(13)8-7(11)3-5-12(8)6-4-10/h3,5H,2,4,6H2,1H3
InChIKeyNRWXVBWMZSDXIK-UHFFFAOYSA-N
XLogP1.77
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2-ethoxycarbonyl-3-fluoropyrrol-1-yl)oxycarbonyloxy-3-fluoropyrrole-2-carboxylate
CID 175389149
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride
CID 174500285
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735
ethyl 3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylate
CID 105421684
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299
ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate
CID 126843952
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421773

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 178045868) is ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(F)ccn1CCF.
What is the InChIKey of ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is NRWXVBWMZSDXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-2-14-9(13)8-7(11)3-5-12(8)6-4-10/h3,5H,2,4,6H2,1H3.
What are the key properties of ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate?
ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 203.19 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 178045868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).