2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C11H12F5N3O — CID 103151403

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)COCCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C11H12F5N3O/c12-8(13)5-20-2-1-9-18-7-4-17-3-6(7)10(19-9)11(14,15)16/h8,17H,1-5H2
InChIKeyPDBQQANITLHKOM-UHFFFAOYSA-N
MW297.23 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 103151403) has the molecular formula C11H12F5N3O and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID103151403
Molecular FormulaC11H12F5N3O
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)COCCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C11H12F5N3O/c12-8(13)5-20-2-1-9-18-7-4-17-3-6(7)10(19-9)11(14,15)16/h8,17H,1-5H2
InChIKeyPDBQQANITLHKOM-UHFFFAOYSA-N
XLogP1.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 103151403) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)COCCc1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is PDBQQANITLHKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3O/c12-8(13)5-20-2-1-9-18-7-4-17-3-6(7)10(19-9)11(14,15)16/h8,17H,1-5H2.
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 297.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 103151403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).