4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine

C9H9F6N3O — CID 114566585

IUPAC4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(OCCCC(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C9H9F6N3O/c10-8(11,12)2-1-3-19-6-4-5(9(13,14)15)17-7(16)18-6/h4H,1-3H2,(H2,16,17,18)
InChIKeyJSWKSPMPGXNLBD-UHFFFAOYSA-N
MW289.18 g/mol
LogP2.80
Rot. Bonds4

About 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine

4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566585) has the molecular formula C9H9F6N3O and a molecular weight of 289.18 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566585
Molecular FormulaC9H9F6N3O
Molecular Weight289.18 g/mol
Exact Mass289.06
IUPAC Name4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1nc(OCCCC(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C9H9F6N3O/c10-8(11,12)2-1-3-19-6-4-5(9(13,14)15)17-7(16)18-6/h4H,1-3H2,(H2,16,17,18)
InChIKeyJSWKSPMPGXNLBD-UHFFFAOYSA-N
XLogP2.80
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.80
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 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566585) is 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine is Nc1nc(OCCCC(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JSWKSPMPGXNLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N3O/c10-8(11,12)2-1-3-19-6-4-5(9(13,14)15)17-7(16)18-6/h4H,1-3H2,(H2,16,17,18).
What are the key properties of 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 289.18 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).