4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine

C16H11F3N2OS — CID 141176930

IUPAC4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine
SMILESFC(F)(F)C(Oc1ccncn1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)15(22-14-8-9-20-10-21-14)13-7-6-12(23-13)11-4-2-1-3-5-11/h1-10,15H
InChIKeyWPBYTNMQNURQJH-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.89
Rot. Bonds4

About 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine

4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine (PubChem CID 141176930) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine
PubChem CID141176930
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine
SMILESFC(F)(F)C(Oc1ccncn1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)15(22-14-8-9-20-10-21-14)13-7-6-12(23-13)11-4-2-1-3-5-11/h1-10,15H
InChIKeyWPBYTNMQNURQJH-UHFFFAOYSA-N
XLogP4.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine?
The IUPAC name of 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine (CID 141176930) is 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine?
The canonical SMILES for 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine is FC(F)(F)C(Oc1ccncn1)c1ccc(-c2ccccc2)s1.
What is the InChIKey of 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine?
The InChIKey is WPBYTNMQNURQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)15(22-14-8-9-20-10-21-14)13-7-6-12(23-13)11-4-2-1-3-5-11/h1-10,15H.
What are the key properties of 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine?
4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine has a molecular weight of 336.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine is sourced from PubChem (CID 141176930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).