2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol

C8H5BrF3NO4 — CID 142396242

IUPAC2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESO=[N+]([O-])c1cc(C(O)C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C8H5BrF3NO4/c9-4-1-3(7(15)8(10,11)12)2-5(6(4)14)13(16)17/h1-2,7,14-15H
InChIKeyKRMYIFHCFYHGSA-UHFFFAOYSA-N
MW316.03 g/mol
LogP2.66
Rot. Bonds2

About 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol

2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol (PubChem CID 142396242) has the molecular formula C8H5BrF3NO4 and a molecular weight of 316.03 g/mol. Its IUPAC name is 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol.

Molecular Properties

Compound Name2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
PubChem CID142396242
Molecular FormulaC8H5BrF3NO4
Molecular Weight316.03 g/mol
Exact Mass314.94
IUPAC Name2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESO=[N+]([O-])c1cc(C(O)C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C8H5BrF3NO4/c9-4-1-3(7(15)8(10,11)12)2-5(6(4)14)13(16)17/h1-2,7,14-15H
InChIKeyKRMYIFHCFYHGSA-UHFFFAOYSA-N
XLogP2.66
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The IUPAC name of 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol (CID 142396242) is 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol.
What is the SMILES notation for 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The canonical SMILES for 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol is O=[N+]([O-])c1cc(C(O)C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The InChIKey is KRMYIFHCFYHGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO4/c9-4-1-3(7(15)8(10,11)12)2-5(6(4)14)13(16)17/h1-2,7,14-15H.
What are the key properties of 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol has a molecular weight of 316.03 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-nitro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol is sourced from PubChem (CID 142396242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).