2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C12H17F3N2O2 — CID 79097513

IUPAC2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)C(O)c1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2/c1-8(2)11(19)9-3-4-17(5-9)6-10(18)16-7-12(13,14)15/h3-5,8,11,19H,6-7H2,1-2H3,(H,16,18)
InChIKeyYFDPHLVHDRDWIZ-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.86
Rot. Bonds5

About 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 79097513) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID79097513
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)C(O)c1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2/c1-8(2)11(19)9-3-4-17(5-9)6-10(18)16-7-12(13,14)15/h3-5,8,11,19H,6-7H2,1-2H3,(H,16,18)
InChIKeyYFDPHLVHDRDWIZ-UHFFFAOYSA-N
XLogP1.86
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 79097513) is 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)C(O)c1ccn(CC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YFDPHLVHDRDWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-8(2)11(19)9-3-4-17(5-9)6-10(18)16-7-12(13,14)15/h3-5,8,11,19H,6-7H2,1-2H3,(H,16,18).
What are the key properties of 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 278.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 79097513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).