ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate

C15H14F3NO3 — CID 129319134

IUPACethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C15H14F3NO3/c1-3-21-14(20)13-9-8-12(19(13)2)10-4-6-11(7-5-10)22-15(16,17)18/h4-9H,3H2,1-2H3
InChIKeyUCQMIIFFQUVHNF-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.77
Rot. Bonds4

About ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate

ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 129319134) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
PubChem CID129319134
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Nameethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C15H14F3NO3/c1-3-21-14(20)13-9-8-12(19(13)2)10-4-6-11(7-5-10)22-15(16,17)18/h4-9H,3H2,1-2H3
InChIKeyUCQMIIFFQUVHNF-UHFFFAOYSA-N
XLogP3.77
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-methyl-5-(1H-pyrrol-3-yl)pyrrole-2-carboxylate
CID 15358007
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]pyrrole-2-carboxylate
CID 46271592
ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl 5-(4-fluoro-2-methylphenyl)-1-methylpyrrole-2-carboxylate
CID 91202281
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate (CID 129319134) is ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)n1C.
What is the InChIKey of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is UCQMIIFFQUVHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-3-21-14(20)13-9-8-12(19(13)2)10-4-6-11(7-5-10)22-15(16,17)18/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 129319134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).