5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine

C8H9F4N3O — CID 82793938

IUPAC5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine
SMILESNc1ncc(F)c(OCCCC(F)(F)F)n1
InChIInChI=1S/C8H9F4N3O/c9-5-4-14-7(13)15-6(5)16-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,14,15)
InChIKeyKPMPKAUHAZFFQG-UHFFFAOYSA-N
MW239.17 g/mol
LogP1.92
Rot. Bonds4

About 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine

5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine (PubChem CID 82793938) has the molecular formula C8H9F4N3O and a molecular weight of 239.17 g/mol. Its IUPAC name is 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine
PubChem CID82793938
Molecular FormulaC8H9F4N3O
Molecular Weight239.17 g/mol
Exact Mass239.07
IUPAC Name5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine
SMILESNc1ncc(F)c(OCCCC(F)(F)F)n1
InChIInChI=1S/C8H9F4N3O/c9-5-4-14-7(13)15-6(5)16-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,14,15)
InChIKeyKPMPKAUHAZFFQG-UHFFFAOYSA-N
XLogP1.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 51.92
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 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine (CID 82793938) is 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine is Nc1ncc(F)c(OCCCC(F)(F)F)n1.
What is the InChIKey of 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
The InChIKey is KPMPKAUHAZFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N3O/c9-5-4-14-7(13)15-6(5)16-3-1-2-8(10,11)12/h4H,1-3H2,(H2,13,14,15).
What are the key properties of 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine?
5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine has a molecular weight of 239.17 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4,4,4-trifluorobutoxy)pyrimidin-2-amine is sourced from PubChem (CID 82793938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).