4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine

C18H9F8N3O2 — CID 19709693

IUPAC4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESNc1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H9F8N3O2/c19-12-3-1-8(5-10(12)17(21,22)23)30-14-7-15(29-16(27)28-14)31-9-2-4-13(20)11(6-9)18(24,25)26/h1-7H,(H2,27,28,29)
InChIKeyAEWYQQIPHJWWJR-UHFFFAOYSA-N
MW451.27 g/mol
LogP5.96
Rot. Bonds4

About 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine

4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine (PubChem CID 19709693) has the molecular formula C18H9F8N3O2 and a molecular weight of 451.27 g/mol. Its IUPAC name is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
PubChem CID19709693
Molecular FormulaC18H9F8N3O2
Molecular Weight451.27 g/mol
Exact Mass451.06
IUPAC Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESNc1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H9F8N3O2/c19-12-3-1-8(5-10(12)17(21,22)23)30-14-7-15(29-16(27)28-14)31-9-2-4-13(20)11(6-9)18(24,25)26/h1-7H,(H2,27,28,29)
InChIKeyAEWYQQIPHJWWJR-UHFFFAOYSA-N
XLogP5.96
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.27
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine (CID 19709693) is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine is Nc1nc(Oc2ccc(F)c(C(F)(F)F)c2)cc(Oc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The InChIKey is AEWYQQIPHJWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F8N3O2/c19-12-3-1-8(5-10(12)17(21,22)23)30-14-7-15(29-16(27)28-14)31-9-2-4-13(20)11(6-9)18(24,25)26/h1-7H,(H2,27,28,29).
What are the key properties of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine has a molecular weight of 451.27 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 19709693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).