2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C9H7F6N3O2 — CID 86607007

IUPAC2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H6F3N3.C2HF3O2/c8-7(9,10)6-12-2-4-1-11-3-5(4)13-6;3-2(4,5)1(6)7/h2,11H,1,3H2;(H,6,7)
InChIKeyXGPICVVJUBWROY-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.73
Rot. Bonds

About 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 86607007) has the molecular formula C9H7F6N3O2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID86607007
Molecular FormulaC9H7F6N3O2
Molecular Weight303.16 g/mol
Exact Mass303.04
IUPAC Name2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H6F3N3.C2HF3O2/c8-7(9,10)6-12-2-4-1-11-3-5(4)13-6;3-2(4,5)1(6)7/h2,11H,1,3H2;(H,6,7)
InChIKeyXGPICVVJUBWROY-UHFFFAOYSA-N
XLogP1.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 86607007) is 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is XGPICVVJUBWROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3.C2HF3O2/c8-7(9,10)6-12-2-4-1-11-3-5(4)13-6;3-2(4,5)1(6)7/h2,11H,1,3H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 303.16 g/mol, XLogP of 1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 86607007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).