4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine

C8H5F8N3O — CID 114566550

IUPAC4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C8H5F8N3O/c9-6(10,8(14,15)16)2-20-4-1-3(7(11,12)13)18-5(17)19-4/h1H,2H2,(H2,17,18,19)
InChIKeyXEMMYOUEJKOZCM-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.65
Rot. Bonds3

About 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine

4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566550) has the molecular formula C8H5F8N3O and a molecular weight of 311.13 g/mol. Its IUPAC name is 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566550
Molecular FormulaC8H5F8N3O
Molecular Weight311.13 g/mol
Exact Mass311.03
IUPAC Name4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C8H5F8N3O/c9-6(10,8(14,15)16)2-20-4-1-3(7(11,12)13)18-5(17)19-4/h1H,2H2,(H2,17,18,19)
InChIKeyXEMMYOUEJKOZCM-UHFFFAOYSA-N
XLogP2.65
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566550) is 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine is Nc1nc(OCC(F)(F)C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XEMMYOUEJKOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F8N3O/c9-6(10,8(14,15)16)2-20-4-1-3(7(11,12)13)18-5(17)19-4/h1H,2H2,(H2,17,18,19).
What are the key properties of 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 311.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).