methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C16H16F3NO2 — CID 117223379

IUPACmethyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(C(C)C)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO2/c1-10(2)20-8-12(13(9-20)15(21)22-3)11-6-4-5-7-14(11)16(17,18)19/h4-10H,1-3H3
InChIKeyOHAOVXQYYSVKAL-UHFFFAOYSA-N
MW311.30 g/mol
LogP4.54
Rot. Bonds3

About methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 117223379) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID117223379
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Namemethyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(C(C)C)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO2/c1-10(2)20-8-12(13(9-20)15(21)22-3)11-6-4-5-7-14(11)16(17,18)19/h4-10H,1-3H3
InChIKeyOHAOVXQYYSVKAL-UHFFFAOYSA-N
XLogP4.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 117223379) is methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is COC(=O)c1cn(C(C)C)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is OHAOVXQYYSVKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-10(2)20-8-12(13(9-20)15(21)22-3)11-6-4-5-7-14(11)16(17,18)19/h4-10H,1-3H3.
What are the key properties of methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 117223379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).