2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole

C17H18F2N2O2 — CID 155493518

IUPAC2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole
SMILESFC(F)Oc1ccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C17H18F2N2O2/c18-17(19)23-13-3-1-11(2-4-13)16-20-7-8-21(16)10-12-9-14-5-6-15(12)22-14/h1-4,7-8,12,14-15,17H,5-6,9-10H2/t12-,14-,15+/m0/s1
InChIKeyDAVXQQZGGFXNLD-AEGPPILISA-N
MW320.34 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole

2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole (PubChem CID 155493518) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole
PubChem CID155493518
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole
SMILESFC(F)Oc1ccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C17H18F2N2O2/c18-17(19)23-13-3-1-11(2-4-13)16-20-7-8-21(16)10-12-9-14-5-6-15(12)22-14/h1-4,7-8,12,14-15,17H,5-6,9-10H2/t12-,14-,15+/m0/s1
InChIKeyDAVXQQZGGFXNLD-AEGPPILISA-N
XLogP3.72
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole (CID 155493518) is 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole is FC(F)Oc1ccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole?
The InChIKey is DAVXQQZGGFXNLD-AEGPPILISA-N. The full InChI is InChI=1S/C17H18F2N2O2/c18-17(19)23-13-3-1-11(2-4-13)16-20-7-8-21(16)10-12-9-14-5-6-15(12)22-14/h1-4,7-8,12,14-15,17H,5-6,9-10H2/t12-,14-,15+/m0/s1.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole?
2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole has a molecular weight of 320.34 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazole is sourced from PubChem (CID 155493518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).