2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C10H7F8N3 — CID 87219565

IUPAC2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C(F)(F)C(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C10H7F8N3/c11-8(12,10(16,17)18)7-20-5-3-19-2-1-4(5)6(21-7)9(13,14)15/h19H,1-3H2
InChIKeyCLKAPBWHUIQNNN-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.80
Rot. Bonds1

About 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 87219565) has the molecular formula C10H7F8N3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID87219565
Molecular FormulaC10H7F8N3
Molecular Weight321.17 g/mol
Exact Mass321.05
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C(F)(F)C(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C10H7F8N3/c11-8(12,10(16,17)18)7-20-5-3-19-2-1-4(5)6(21-7)9(13,14)15/h19H,1-3H2
InChIKeyCLKAPBWHUIQNNN-UHFFFAOYSA-N
XLogP2.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 87219565) is 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is FC(F)(F)c1nc(C(F)(F)C(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is CLKAPBWHUIQNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F8N3/c11-8(12,10(16,17)18)7-20-5-3-19-2-1-4(5)6(21-7)9(13,14)15/h19H,1-3H2.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 321.17 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 87219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).