3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol

C7H7F5N2O — CID 61082031

IUPAC3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol
SMILESOC(Cc1ncc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5N2O/c8-6(9,7(10,11)12)4(15)3-5-13-1-2-14-5/h1-2,4,15H,3H2,(H,13,14)
InChIKeyYCYXYJLZNQPUIU-UHFFFAOYSA-N
MW230.14 g/mol
LogP1.51
Rot. Bonds3

About 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol

3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol (PubChem CID 61082031) has the molecular formula C7H7F5N2O and a molecular weight of 230.14 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol
PubChem CID61082031
Molecular FormulaC7H7F5N2O
Molecular Weight230.14 g/mol
Exact Mass230.05
IUPAC Name3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol
SMILESOC(Cc1ncc[nH]1)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5N2O/c8-6(9,7(10,11)12)4(15)3-5-13-1-2-14-5/h1-2,4,15H,3H2,(H,13,14)
InChIKeyYCYXYJLZNQPUIU-UHFFFAOYSA-N
XLogP1.51
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol?
The IUPAC name of 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol (CID 61082031) is 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol?
The canonical SMILES for 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol is OC(Cc1ncc[nH]1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol?
The InChIKey is YCYXYJLZNQPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5N2O/c8-6(9,7(10,11)12)4(15)3-5-13-1-2-14-5/h1-2,4,15H,3H2,(H,13,14).
What are the key properties of 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol?
3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol has a molecular weight of 230.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-1-(1H-imidazol-2-yl)butan-2-ol is sourced from PubChem (CID 61082031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).