2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol

C11H8F4N2O — CID 762936

IUPAC2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1
InChIInChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
InChIKeyAZBWBPKELVSJMM-UHFFFAOYSA-N
MW260.19 g/mol
LogP3.14
Rot. Bonds3

About 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol

2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 762936) has the molecular formula C11H8F4N2O and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol
PubChem CID762936
Molecular FormulaC11H8F4N2O
Molecular Weight260.19 g/mol
Exact Mass260.06
IUPAC Name2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1
InChIInChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
InChIKeyAZBWBPKELVSJMM-UHFFFAOYSA-N
XLogP3.14
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.14
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 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol (CID 762936) is 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol is Oc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1.
What is the InChIKey of 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is AZBWBPKELVSJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17).
What are the key properties of 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol?
2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 260.19 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 762936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).