2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one

C13H18F3NO2 — CID 79109754

IUPAC2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-10(2)12(18)11-4-6-17(8-11)5-3-7-19-9-13(14,15)16/h4,6,8,10H,3,5,7,9H2,1-2H3
InChIKeyKQLFTNWTWHNEBU-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.30
Rot. Bonds7

About 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one

2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one (PubChem CID 79109754) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one
PubChem CID79109754
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-10(2)12(18)11-4-6-17(8-11)5-3-7-19-9-13(14,15)16/h4,6,8,10H,3,5,7,9H2,1-2H3
InChIKeyKQLFTNWTWHNEBU-UHFFFAOYSA-N
XLogP3.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one (CID 79109754) is 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one is CC(C)C(=O)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one?
The InChIKey is KQLFTNWTWHNEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-10(2)12(18)11-4-6-17(8-11)5-3-7-19-9-13(14,15)16/h4,6,8,10H,3,5,7,9H2,1-2H3.
What are the key properties of 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one?
2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one has a molecular weight of 277.29 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79109754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).