4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile

C7H4F3N3O — CID 19392528

IUPAC4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(OCC(F)(F)F)n1
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)4-14-6-1-2-12-5(3-11)13-6/h1-2H,4H2
InChIKeyWTHNVYFLMCLWDH-UHFFFAOYSA-N
MW203.12 g/mol
LogP1.29
Rot. Bonds2

About 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile

4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile (PubChem CID 19392528) has the molecular formula C7H4F3N3O and a molecular weight of 203.12 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile
PubChem CID19392528
Molecular FormulaC7H4F3N3O
Molecular Weight203.12 g/mol
Exact Mass203.03
IUPAC Name4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(OCC(F)(F)F)n1
InChIInChI=1S/C7H4F3N3O/c8-7(9,10)4-14-6-1-2-12-5(3-11)13-6/h1-2H,4H2
InChIKeyWTHNVYFLMCLWDH-UHFFFAOYSA-N
XLogP1.29
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 51.29
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-trifluoroethoxy)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile (CID 19392528) is 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile is N#Cc1nccc(OCC(F)(F)F)n1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile?
The InChIKey is WTHNVYFLMCLWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O/c8-7(9,10)4-14-6-1-2-12-5(3-11)13-6/h1-2H,4H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile?
4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile has a molecular weight of 203.12 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)pyrimidine-2-carbonitrile is sourced from PubChem (CID 19392528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).