2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine

C15H13F3N6O — CID 130309850

IUPAC2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
SMILESCC(F)(F)c1cc(-n2cc(COc3nccc(N)n3)nn2)ccc1F
InChIInChI=1S/C15H13F3N6O/c1-15(17,18)11-6-10(2-3-12(11)16)24-7-9(22-23-24)8-25-14-20-5-4-13(19)21-14/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyYXINWRMOIRXMJP-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.47
Rot. Bonds5

About 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine (PubChem CID 130309850) has the molecular formula C15H13F3N6O and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
PubChem CID130309850
Molecular FormulaC15H13F3N6O
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
SMILESCC(F)(F)c1cc(-n2cc(COc3nccc(N)n3)nn2)ccc1F
InChIInChI=1S/C15H13F3N6O/c1-15(17,18)11-6-10(2-3-12(11)16)24-7-9(22-23-24)8-25-14-20-5-4-13(19)21-14/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyYXINWRMOIRXMJP-UHFFFAOYSA-N
XLogP2.47
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine?
The IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine (CID 130309850) is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine?
The canonical SMILES for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine is CC(F)(F)c1cc(-n2cc(COc3nccc(N)n3)nn2)ccc1F.
What is the InChIKey of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine?
The InChIKey is YXINWRMOIRXMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O/c1-15(17,18)11-6-10(2-3-12(11)16)24-7-9(22-23-24)8-25-14-20-5-4-13(19)21-14/h2-7H,8H2,1H3,(H2,19,20,21).
What are the key properties of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine?
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine has a molecular weight of 350.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine is sourced from PubChem (CID 130309850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).