ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate

C21H16ClF4NO2 — CID 86711832

IUPACethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2F)cc(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H16ClF4NO2/c1-2-29-20(28)19-16(15-9-8-14(22)10-17(15)23)11-18(21(24,25)26)27(19)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyXDPDHIDLZZKVNO-UHFFFAOYSA-N
MW425.81 g/mol
LogP6.19
Rot. Bonds5

About ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate

ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 86711832) has the molecular formula C21H16ClF4NO2 and a molecular weight of 425.81 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID86711832
Molecular FormulaC21H16ClF4NO2
Molecular Weight425.81 g/mol
Exact Mass425.08
IUPAC Nameethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2F)cc(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C21H16ClF4NO2/c1-2-29-20(28)19-16(15-9-8-14(22)10-17(15)23)11-18(21(24,25)26)27(19)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyXDPDHIDLZZKVNO-UHFFFAOYSA-N
XLogP6.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 86711832) is ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2F)cc(C(F)(F)F)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is XDPDHIDLZZKVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4NO2/c1-2-29-20(28)19-16(15-9-8-14(22)10-17(15)23)11-18(21(24,25)26)27(19)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 425.81 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 86711832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).