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

C11H11F6N3O — CID 103151402

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)COCCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C11H11F6N3O/c12-10(13,14)5-21-2-1-8-19-7-4-18-3-6(7)9(20-8)11(15,16)17/h18H,1-5H2
InChIKeyQZIJXXWZYPKAJZ-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.22
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 103151402) has the molecular formula C11H11F6N3O and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID103151402
Molecular FormulaC11H11F6N3O
Molecular Weight315.22 g/mol
Exact Mass315.08
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)COCCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C11H11F6N3O/c12-10(13,14)5-21-2-1-8-19-7-4-18-3-6(7)9(20-8)11(15,16)17/h18H,1-5H2
InChIKeyQZIJXXWZYPKAJZ-UHFFFAOYSA-N
XLogP2.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.22
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-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 103151402) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)COCCc1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is QZIJXXWZYPKAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O/c12-10(13,14)5-21-2-1-8-19-7-4-18-3-6(7)9(20-8)11(15,16)17/h18H,1-5H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 315.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 103151402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).