ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate

C17H18F3NO2 — CID 146020611

IUPACethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3
InChIKeyPWRCYLHLZGCFQH-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.42
Rot. Bonds4

About ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 146020611) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID146020611
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Nameethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3
InChIKeyPWRCYLHLZGCFQH-UHFFFAOYSA-N
XLogP4.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 232919
CID 232919
CID 563688
CID 563688
CID 563780
CID 563780
CID 73125
CID 73125
CID 678569
CID 678569
CID 4604107
CID 4604107
CID 137479
CID 137479
CID 137480
CID 137480
CID 657433
CID 657433
CID 137477
CID 137477
CID 750102
CID 750102
CID 2738239
CID 2738239

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate (CID 146020611) is ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is PWRCYLHLZGCFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 146020611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).