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

C13H12F4N4 — CID 176738855

IUPAC2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile
SMILESCC(C)(C)c1nc2cc(C(F)(F)C(F)F)ncn2c1C#N
InChIInChI=1S/C13H12F4N4/c1-12(2,3)10-7(5-18)21-6-19-8(4-9(21)20-10)13(16,17)11(14)15/h4,6,11H,1-3H3
InChIKeyBHKULWZMQQCYTQ-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.26
Rot. Bonds2

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

2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile (PubChem CID 176738855) has the molecular formula C13H12F4N4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile
PubChem CID176738855
Molecular FormulaC13H12F4N4
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile
SMILESCC(C)(C)c1nc2cc(C(F)(F)C(F)F)ncn2c1C#N
InChIInChI=1S/C13H12F4N4/c1-12(2,3)10-7(5-18)21-6-19-8(4-9(21)20-10)13(16,17)11(14)15/h4,6,11H,1-3H3
InChIKeyBHKULWZMQQCYTQ-UHFFFAOYSA-N
XLogP3.26
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile
CID 170213571
2-tert-butyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 82060759
2-tert-butyl-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine-5-carbonitrile
CID 176738935
2-tert-butyl-5-methyl-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 176739052
2-tert-butyl-3-ethyl-7-(trifluoromethylsulfonyl)imidazo[1,2-a]pyridine
CID 176738940
2,6-ditert-butylpyridine-3,5-dicarbonitrile
CID 10377050
7-bromo-2-tert-butylimidazo[1,2-a]pyridin-3-amine
CID 82529962
2-tert-butyl-7-(difluoromethyl)-5-fluoroimidazo[1,2-c]pyrimidine
CID 176739162
2-tert-butyl-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 176739067
2-tert-butyl-7-(trifluoromethylsulfinyl)imidazo[1,2-c]pyrimidine
CID 176739190
3-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 141394707
2-tert-butyl-5-methoxy-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 176739047

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
The IUPAC name of 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile (CID 176738855) is 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile is CC(C)(C)c1nc2cc(C(F)(F)C(F)F)ncn2c1C#N.
What is the InChIKey of 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
The InChIKey is BHKULWZMQQCYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4/c1-12(2,3)10-7(5-18)21-6-19-8(4-9(21)20-10)13(16,17)11(14)15/h4,6,11H,1-3H3.
What are the key properties of 2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile?
2-tert-butyl-7-(1,1,2,2-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile has a molecular weight of 300.26 g/mol, XLogP of 3.26, 2 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-tetrafluoroethyl)imidazo[1,2-c]pyrimidine-3-carbonitrile is sourced from PubChem (CID 176738855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).