4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol

C10H9BrF4O — CID 121234611

IUPAC4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol
SMILESCc1cc(C(F)(F)C(F)(F)Br)cc(C)c1O
InChIInChI=1S/C10H9BrF4O/c1-5-3-7(4-6(2)8(5)16)9(12,13)10(11,14)15/h3-4,16H,1-2H3
InChIKeyMCEPGWSDUPDVPZ-UHFFFAOYSA-N
MW301.08 g/mol
LogP4.09
Rot. Bonds2

About 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol

4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol (PubChem CID 121234611) has the molecular formula C10H9BrF4O and a molecular weight of 301.08 g/mol. Its IUPAC name is 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol.

Molecular Properties

Compound Name4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol
PubChem CID121234611
Molecular FormulaC10H9BrF4O
Molecular Weight301.08 g/mol
Exact Mass299.98
IUPAC Name4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol
SMILESCc1cc(C(F)(F)C(F)(F)Br)cc(C)c1O
InChIInChI=1S/C10H9BrF4O/c1-5-3-7(4-6(2)8(5)16)9(12,13)10(11,14)15/h3-4,16H,1-2H3
InChIKeyMCEPGWSDUPDVPZ-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol?
The IUPAC name of 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol (CID 121234611) is 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol.
What is the SMILES notation for 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol?
The canonical SMILES for 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol is Cc1cc(C(F)(F)C(F)(F)Br)cc(C)c1O.
What is the InChIKey of 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol?
The InChIKey is MCEPGWSDUPDVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O/c1-5-3-7(4-6(2)8(5)16)9(12,13)10(11,14)15/h3-4,16H,1-2H3.
What are the key properties of 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol?
4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol has a molecular weight of 301.08 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol is sourced from PubChem (CID 121234611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).