3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one

C12H16F3NO2 — CID 103206693

IUPAC3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)CCOCC(F)(F)F)c(C)c1C
InChIInChI=1S/C12H16F3NO2/c1-7-8(2)11(16-9(7)3)10(17)4-5-18-6-12(13,14)15/h16H,4-6H2,1-3H3
InChIKeyPDOALGGMVPVVHG-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.09
Rot. Bonds5

About 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one

3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 103206693) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
PubChem CID103206693
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)CCOCC(F)(F)F)c(C)c1C
InChIInChI=1S/C12H16F3NO2/c1-7-8(2)11(16-9(7)3)10(17)4-5-18-6-12(13,14)15/h16H,4-6H2,1-3H3
InChIKeyPDOALGGMVPVVHG-UHFFFAOYSA-N
XLogP3.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (CID 103206693) is 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is Cc1[nH]c(C(=O)CCOCC(F)(F)F)c(C)c1C.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is PDOALGGMVPVVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-7-8(2)11(16-9(7)3)10(17)4-5-18-6-12(13,14)15/h16H,4-6H2,1-3H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 263.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 103206693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).