1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone

C10H12F3NO — CID 45081189

IUPAC1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)n1ccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO/c1-9(2,3)14-5-4-7(6-14)8(15)10(11,12)13/h4-6H,1-3H3
InChIKeyOIUNBHOGUYOFBC-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.99
Rot. Bonds1

About 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone

1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 45081189) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone
PubChem CID45081189
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)n1ccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO/c1-9(2,3)14-5-4-7(6-14)8(15)10(11,12)13/h4-6H,1-3H3
InChIKeyOIUNBHOGUYOFBC-UHFFFAOYSA-N
XLogP2.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone (CID 45081189) is 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone is CC(C)(C)n1ccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is OIUNBHOGUYOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-9(2,3)14-5-4-7(6-14)8(15)10(11,12)13/h4-6H,1-3H3.
What are the key properties of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone?
1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 219.21 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 45081189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).