2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C12H13F6NO2 — CID 102722501

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COC(C(F)(F)F)C(F)(F)F)c(C)n1C
InChIInChI=1S/C12H13F6NO2/c1-6-4-8(7(2)19(6)3)9(20)5-21-10(11(13,14)15)12(16,17)18/h4,10H,5H2,1-3H3
InChIKeyBHJQHNPOXOOWGS-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.33
Rot. Bonds4

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 102722501) has the molecular formula C12H13F6NO2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID102722501
Molecular FormulaC12H13F6NO2
Molecular Weight317.23 g/mol
Exact Mass317.09
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)COC(C(F)(F)F)C(F)(F)F)c(C)n1C
InChIInChI=1S/C12H13F6NO2/c1-6-4-8(7(2)19(6)3)9(20)5-21-10(11(13,14)15)12(16,17)18/h4,10H,5H2,1-3H3
InChIKeyBHJQHNPOXOOWGS-UHFFFAOYSA-N
XLogP3.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 2479945
2-(3,5-dichlorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623947
2-(5-fluoro-2-methylphenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 102975495
2-[3-(2-methoxyethoxy)propoxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 103403801
2-(2,3-difluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 63037476
2-[4-(hydroxymethyl)phenoxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623742
2-(3-chloro-4-fluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60624523
2-(3,3,5-trimethylcyclohexyl)oxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43800299
2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43224802
2-(oxan-4-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 61288603
4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde
CID 60625346

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 102722501) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)COC(C(F)(F)F)C(F)(F)F)c(C)n1C.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is BHJQHNPOXOOWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO2/c1-6-4-8(7(2)19(6)3)9(20)5-21-10(11(13,14)15)12(16,17)18/h4,10H,5H2,1-3H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 317.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 102722501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).