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

C16H16F3NO2 — CID 59807541

IUPACethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C16H16F3NO2/c1-4-22-15(21)14-9(2)13(10(3)20-14)11-7-5-6-8-12(11)16(17,18)19/h5-8,20H,4H2,1-3H3
InChIKeyIPMADPUJBBGZIQ-UHFFFAOYSA-N
MW311.30 g/mol
LogP4.49
Rot. Bonds3

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

ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 59807541) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID59807541
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Nameethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C16H16F3NO2/c1-4-22-15(21)14-9(2)13(10(3)20-14)11-7-5-6-8-12(11)16(17,18)19/h5-8,20H,4H2,1-3H3
InChIKeyIPMADPUJBBGZIQ-UHFFFAOYSA-N
XLogP4.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 101193887
ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 138496931
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607
ethyl 4-oxo-6-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylate
CID 59015787
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
ethyl 3-methyl-1,4-dihydroindeno[1,2-b]pyrrole-2-carboxylate
CID 10105747
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 10452357
ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate
CID 25192388
ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate
CID 159632933
ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
CID 169046257
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 59807541) is ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IPMADPUJBBGZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-4-22-15(21)14-9(2)13(10(3)20-14)11-7-5-6-8-12(11)16(17,18)19/h5-8,20H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 4.49, 3 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-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59807541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).