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

C12H17F2NO2 — CID 103206692

IUPAC3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)CCOCC(F)F)c(C)c1C
InChIInChI=1S/C12H17F2NO2/c1-7-8(2)12(15-9(7)3)10(16)4-5-17-6-11(13)14/h11,15H,4-6H2,1-3H3
InChIKeyJBLXIYDPZJRVGH-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.79
Rot. Bonds6

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

3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 103206692) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
PubChem CID103206692
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)CCOCC(F)F)c(C)c1C
InChIInChI=1S/C12H17F2NO2/c1-7-8(2)12(15-9(7)3)10(16)4-5-17-6-11(13)14/h11,15H,4-6H2,1-3H3
InChIKeyJBLXIYDPZJRVGH-UHFFFAOYSA-N
XLogP2.79
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one 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 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (CID 103206692) is 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is Cc1[nH]c(C(=O)CCOCC(F)F)c(C)c1C.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is JBLXIYDPZJRVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-7-8(2)12(15-9(7)3)10(16)4-5-17-6-11(13)14/h11,15H,4-6H2,1-3H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 245.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 103206692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).