2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile

C15H8F3N3S — CID 22674450

IUPAC2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccccc1)c1nc(C(F)(F)F)nc2ccsc12
InChIInChI=1S/C15H8F3N3S/c16-15(17,18)14-20-11-6-7-22-13(11)12(21-14)10(8-19)9-4-2-1-3-5-9/h1-7,10H
InChIKeyJDNHBYDRRHMFPO-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.37
Rot. Bonds2

About 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile

2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile (PubChem CID 22674450) has the molecular formula C15H8F3N3S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile
PubChem CID22674450
Molecular FormulaC15H8F3N3S
Molecular Weight319.31 g/mol
Exact Mass319.04
IUPAC Name2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccccc1)c1nc(C(F)(F)F)nc2ccsc12
InChIInChI=1S/C15H8F3N3S/c16-15(17,18)14-20-11-6-7-22-13(11)12(21-14)10(8-19)9-4-2-1-3-5-9/h1-7,10H
InChIKeyJDNHBYDRRHMFPO-UHFFFAOYSA-N
XLogP4.37
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile (CID 22674450) is 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile is N#CC(c1ccccc1)c1nc(C(F)(F)F)nc2ccsc12.
What is the InChIKey of 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile?
The InChIKey is JDNHBYDRRHMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3S/c16-15(17,18)14-20-11-6-7-22-13(11)12(21-14)10(8-19)9-4-2-1-3-5-9/h1-7,10H.
What are the key properties of 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile?
2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile has a molecular weight of 319.31 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 22674450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).