4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane

C14H25F2N3 — CID 170707303

IUPAC4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane
SMILESCC.CC(C)c1nc(C(C)(F)F)cn1C1CN(C)C1
InChIInChI=1S/C12H19F2N3.C2H6/c1-8(2)11-15-10(12(3,13)14)7-17(11)9-5-16(4)6-9;1-2/h7-9H,5-6H2,1-4H3;1-2H3
InChIKeyXBCCQBXCYRGPAD-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.63
Rot. Bonds3

About 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane

4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane (PubChem CID 170707303) has the molecular formula C14H25F2N3 and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane
PubChem CID170707303
Molecular FormulaC14H25F2N3
Molecular Weight273.37 g/mol
Exact Mass273.20
IUPAC Name4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane
SMILESCC.CC(C)c1nc(C(C)(F)F)cn1C1CN(C)C1
InChIInChI=1S/C12H19F2N3.C2H6/c1-8(2)11-15-10(12(3,13)14)7-17(11)9-5-16(4)6-9;1-2/h7-9H,5-6H2,1-4H3;1-2H3
InChIKeyXBCCQBXCYRGPAD-UHFFFAOYSA-N
XLogP3.63
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane?
The IUPAC name of 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane (CID 170707303) is 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane?
The canonical SMILES for 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane is CC.CC(C)c1nc(C(C)(F)F)cn1C1CN(C)C1.
What is the InChIKey of 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane?
The InChIKey is XBCCQBXCYRGPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3.C2H6/c1-8(2)11-15-10(12(3,13)14)7-17(11)9-5-16(4)6-9;1-2/h7-9H,5-6H2,1-4H3;1-2H3.
What are the key properties of 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane?
4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane has a molecular weight of 273.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1-(1-methylazetidin-3-yl)-2-propan-2-ylimidazole;ethane is sourced from PubChem (CID 170707303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).