4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine

C22H11F8N3O2S — CID 24891221

IUPAC4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccsc2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H11F8N3O2S/c23-15-3-1-11(7-13(15)21(25,26)27)34-19-17(31)20(33-18(32-19)10-5-6-36-9-10)35-12-2-4-16(24)14(8-12)22(28,29)30/h1-9H,31H2
InChIKeyCRDOBBRYUHDFMK-UHFFFAOYSA-N
MW533.40 g/mol
LogP7.69
Rot. Bonds5

About 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine

4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine (PubChem CID 24891221) has the molecular formula C22H11F8N3O2S and a molecular weight of 533.40 g/mol. Its IUPAC name is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine
PubChem CID24891221
Molecular FormulaC22H11F8N3O2S
Molecular Weight533.40 g/mol
Exact Mass533.04
IUPAC Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccsc2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H11F8N3O2S/c23-15-3-1-11(7-13(15)21(25,26)27)34-19-17(31)20(33-18(32-19)10-5-6-36-9-10)35-12-2-4-16(24)14(8-12)22(28,29)30/h1-9H,31H2
InChIKeyCRDOBBRYUHDFMK-UHFFFAOYSA-N
XLogP7.69
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine?
The IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine (CID 24891221) is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine.
What is the SMILES notation for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine?
The canonical SMILES for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine is Nc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccsc2)nc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine?
The InChIKey is CRDOBBRYUHDFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F8N3O2S/c23-15-3-1-11(7-13(15)21(25,26)27)34-19-17(31)20(33-18(32-19)10-5-6-36-9-10)35-12-2-4-16(24)14(8-12)22(28,29)30/h1-9H,31H2.
What are the key properties of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine?
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine has a molecular weight of 533.40 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-thiophen-3-ylpyrimidin-5-amine is sourced from PubChem (CID 24891221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).