methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate

C13H10F3NO2 — CID 101450825

IUPACmethyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H10F3NO2/c1-19-12(18)11-7-6-10(17-11)8-2-4-9(5-3-8)13(14,15)16/h2-7,17H,1H3
InChIKeyYXVUVBHXHLDSML-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.49
Rot. Bonds2

About methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate

methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 101450825) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID101450825
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Namemethyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H10F3NO2/c1-19-12(18)11-7-6-10(17-11)8-2-4-9(5-3-8)13(14,15)16/h2-7,17H,1H3
InChIKeyYXVUVBHXHLDSML-UHFFFAOYSA-N
XLogP3.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Ethyl indole-2-carboxylate
CID 73125
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate
CID 934513
ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2769440
Ethyl 5-ethyl-1H-indole-2-carboxylate
CID 37610

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 101450825) is methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is YXVUVBHXHLDSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-19-12(18)11-7-6-10(17-11)8-2-4-9(5-3-8)13(14,15)16/h2-7,17H,1H3.
What are the key properties of methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 269.22 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101450825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).