ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate

C17H18F3NO2 — CID 57435117

IUPACethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(CCc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C17H18F3NO2/c1-3-23-16(22)15-11(2)13(10-21-15)7-4-12-5-8-14(9-6-12)17(18,19)20/h5-6,8-10,21H,3-4,7H2,1-2H3
InChIKeyHTHQDSYNBXFSQE-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.30
Rot. Bonds5

About ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate

ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate (PubChem CID 57435117) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
PubChem CID57435117
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(CCc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C17H18F3NO2/c1-3-23-16(22)15-11(2)13(10-21-15)7-4-12-5-8-14(9-6-12)17(18,19)20/h5-6,8-10,21H,3-4,7H2,1-2H3
InChIKeyHTHQDSYNBXFSQE-UHFFFAOYSA-N
XLogP4.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
CID 57435119
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 58271061
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate (CID 57435117) is ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(CCc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate?
The InChIKey is HTHQDSYNBXFSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-3-23-16(22)15-11(2)13(10-21-15)7-4-12-5-8-14(9-6-12)17(18,19)20/h5-6,8-10,21H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 57435117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).