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

C13H8F5N3 — CID 114739867

IUPAC2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFc1ccc(-c2nc3c(c(C(F)(F)F)n2)CNC3)cc1F
InChIInChI=1S/C13H8F5N3/c14-8-2-1-6(3-9(8)15)12-20-10-5-19-4-7(10)11(21-12)13(16,17)18/h1-3,19H,4-5H2
InChIKeyWZXPZSQHTPMOJJ-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.04
Rot. Bonds1

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

2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739867) has the molecular formula C13H8F5N3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739867
Molecular FormulaC13H8F5N3
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFc1ccc(-c2nc3c(c(C(F)(F)F)n2)CNC3)cc1F
InChIInChI=1S/C13H8F5N3/c14-8-2-1-6(3-9(8)15)12-20-10-5-19-4-7(10)11(21-12)13(16,17)18/h1-3,19H,4-5H2
InChIKeyWZXPZSQHTPMOJJ-UHFFFAOYSA-N
XLogP3.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739867) is 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Fc1ccc(-c2nc3c(c(C(F)(F)F)n2)CNC3)cc1F.
What is the InChIKey of 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is WZXPZSQHTPMOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N3/c14-8-2-1-6(3-9(8)15)12-20-10-5-19-4-7(10)11(21-12)13(16,17)18/h1-3,19H,4-5H2.
What are the key properties of 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 301.22 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).