1-tert-butyl-4-(1,1-difluoroethyl)imidazole

C9H14F2N2 — CID 138462394

IUPAC1-tert-butyl-4-(1,1-difluoroethyl)imidazole
SMILESCC(F)(F)c1cn(C(C)(C)C)cn1
InChIInChI=1S/C9H14F2N2/c1-8(2,3)13-5-7(12-6-13)9(4,10)11/h5-6H,1-4H3
InChIKeyDFQRFGSSXDGLNJ-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.75
Rot. Bonds1

About 1-tert-butyl-4-(1,1-difluoroethyl)imidazole

1-tert-butyl-4-(1,1-difluoroethyl)imidazole (PubChem CID 138462394) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-tert-butyl-4-(1,1-difluoroethyl)imidazole.

Molecular Properties

Compound Name1-tert-butyl-4-(1,1-difluoroethyl)imidazole
PubChem CID138462394
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name1-tert-butyl-4-(1,1-difluoroethyl)imidazole
SMILESCC(F)(F)c1cn(C(C)(C)C)cn1
InChIInChI=1S/C9H14F2N2/c1-8(2,3)13-5-7(12-6-13)9(4,10)11/h5-6H,1-4H3
InChIKeyDFQRFGSSXDGLNJ-UHFFFAOYSA-N
XLogP2.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1,1-difluoroethyl)imidazole?
The IUPAC name of 1-tert-butyl-4-(1,1-difluoroethyl)imidazole (CID 138462394) is 1-tert-butyl-4-(1,1-difluoroethyl)imidazole.
What is the SMILES notation for 1-tert-butyl-4-(1,1-difluoroethyl)imidazole?
The canonical SMILES for 1-tert-butyl-4-(1,1-difluoroethyl)imidazole is CC(F)(F)c1cn(C(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-4-(1,1-difluoroethyl)imidazole?
The InChIKey is DFQRFGSSXDGLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-8(2,3)13-5-7(12-6-13)9(4,10)11/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-4-(1,1-difluoroethyl)imidazole?
1-tert-butyl-4-(1,1-difluoroethyl)imidazole has a molecular weight of 188.22 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1,1-difluoroethyl)imidazole is sourced from PubChem (CID 138462394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).