3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile

C13H9F2N3O — CID 116882561

IUPAC3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2ncc(-c3ccc(F)cc3F)[nH]2)COC1
InChIInChI=1S/C13H9F2N3O/c14-8-1-2-9(10(15)3-8)11-4-17-12(18-11)13(5-16)6-19-7-13/h1-4H,6-7H2,(H,17,18)
InChIKeyUDAJDZXVSTVWCT-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.15
Rot. Bonds2

About 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile

3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (PubChem CID 116882561) has the molecular formula C13H9F2N3O and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
PubChem CID116882561
Molecular FormulaC13H9F2N3O
Molecular Weight261.23 g/mol
Exact Mass261.07
IUPAC Name3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2ncc(-c3ccc(F)cc3F)[nH]2)COC1
InChIInChI=1S/C13H9F2N3O/c14-8-1-2-9(10(15)3-8)11-4-17-12(18-11)13(5-16)6-19-7-13/h1-4H,6-7H2,(H,17,18)
InChIKeyUDAJDZXVSTVWCT-UHFFFAOYSA-N
XLogP2.15
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (CID 116882561) is 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is N#CC1(c2ncc(-c3ccc(F)cc3F)[nH]2)COC1.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The InChIKey is UDAJDZXVSTVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O/c14-8-1-2-9(10(15)3-8)11-4-17-12(18-11)13(5-16)6-19-7-13/h1-4H,6-7H2,(H,17,18).
What are the key properties of 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile has a molecular weight of 261.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 116882561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).