ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate

C14H13F2NO2 — CID 105422073

IUPACethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)12(16)8-10/h3-8H,2,9H2,1H3
InChIKeyKOCUHCKLKAVQQM-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.99
Rot. Bonds4

About ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate

ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate (PubChem CID 105422073) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
PubChem CID105422073
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Nameethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)12(16)8-10/h3-8H,2,9H2,1H3
InChIKeyKOCUHCKLKAVQQM-UHFFFAOYSA-N
XLogP2.99
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440
ethyl 1-(furan-3-ylmethyl)pyrrole-2-carboxylate
CID 105422133
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421975
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
CID 105421966
ethyl 4-amino-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 71209202
ethyl 6-[(3,4-difluorophenyl)methyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 169248811

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate (CID 105422073) is ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is KOCUHCKLKAVQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)12(16)8-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).