2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one

C6H3F5N2O — CID 87502118

IUPAC2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one
SMILESO=C(c1ncc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)3(14)4-12-1-2-13-4/h1-2H,(H,12,13)
InChIKeyYQWOFYKDJMRTLF-UHFFFAOYSA-N
MW214.09 g/mol
LogP1.79
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one

2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one (PubChem CID 87502118) has the molecular formula C6H3F5N2O and a molecular weight of 214.09 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one
PubChem CID87502118
Molecular FormulaC6H3F5N2O
Molecular Weight214.09 g/mol
Exact Mass214.02
IUPAC Name2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one
SMILESO=C(c1ncc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)3(14)4-12-1-2-13-4/h1-2H,(H,12,13)
InChIKeyYQWOFYKDJMRTLF-UHFFFAOYSA-N
XLogP1.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one (CID 87502118) is 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one is O=C(c1ncc[nH]1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one?
The InChIKey is YQWOFYKDJMRTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)3(14)4-12-1-2-13-4/h1-2H,(H,12,13).
What are the key properties of 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one has a molecular weight of 214.09 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one is sourced from PubChem (CID 87502118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).