2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile

C13H11F5N4 — CID 170213571

IUPAC2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile
SMILESCC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncn2c1C#N
InChIInChI=1S/C13H11F5N4/c1-11(2,3)10-7(5-19)22-6-20-8(4-9(22)21-10)12(14,15)13(16,17)18/h4,6H,1-3H3
InChIKeyLZWXTPPKYWCCSY-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.55
Rot. Bonds1

About 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile

2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile (PubChem CID 170213571) has the molecular formula C13H11F5N4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile
PubChem CID170213571
Molecular FormulaC13H11F5N4
Molecular Weight318.25 g/mol
Exact Mass318.09
IUPAC Name2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile
SMILESCC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncn2c1C#N
InChIInChI=1S/C13H11F5N4/c1-11(2,3)10-7(5-19)22-6-20-8(4-9(22)21-10)12(14,15)13(16,17)18/h4,6H,1-3H3
InChIKeyLZWXTPPKYWCCSY-UHFFFAOYSA-N
XLogP3.55
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
The IUPAC name of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile (CID 170213571) is 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile is CC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncn2c1C#N.
What is the InChIKey of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
The InChIKey is LZWXTPPKYWCCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N4/c1-11(2,3)10-7(5-19)22-6-20-8(4-9(22)21-10)12(14,15)13(16,17)18/h4,6H,1-3H3.
What are the key properties of 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile has a molecular weight of 318.25 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile is sourced from PubChem (CID 170213571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).