3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one

C12H9F5N2O2 — CID 19373639

IUPAC3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H9F5N2O2/c13-11(14,12(15,16)17)7-21-9-3-1-8(2-4-9)19-6-5-18-10(19)20/h1-6H,7H2,(H,18,20)
InChIKeyLDJOIAOLAQIDEL-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.74
Rot. Bonds4

About 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one

3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one (PubChem CID 19373639) has the molecular formula C12H9F5N2O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one
PubChem CID19373639
Molecular FormulaC12H9F5N2O2
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H9F5N2O2/c13-11(14,12(15,16)17)7-21-9-3-1-8(2-4-9)19-6-5-18-10(19)20/h1-6H,7H2,(H,18,20)
InChIKeyLDJOIAOLAQIDEL-UHFFFAOYSA-N
XLogP2.74
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one?
The IUPAC name of 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one (CID 19373639) is 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one is O=c1[nH]ccn1-c1ccc(OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one?
The InChIKey is LDJOIAOLAQIDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2O2/c13-11(14,12(15,16)17)7-21-9-3-1-8(2-4-9)19-6-5-18-10(19)20/h1-6H,7H2,(H,18,20).
What are the key properties of 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one?
3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 308.21 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 19373639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).