6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol

C8H5BrF3NO4 — CID 142396274

IUPAC6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESO=[N+]([O-])c1c(C(O)C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C8H5BrF3NO4/c9-4-2-1-3(7(15)8(10,11)12)5(6(4)14)13(16)17/h1-2,7,14-15H
InChIKeyUSOHCDNFPNHVOZ-UHFFFAOYSA-N
MW316.03 g/mol
LogP2.66
Rot. Bonds2

About 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol

6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol (PubChem CID 142396274) has the molecular formula C8H5BrF3NO4 and a molecular weight of 316.03 g/mol. Its IUPAC name is 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol.

Molecular Properties

Compound Name6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol
PubChem CID142396274
Molecular FormulaC8H5BrF3NO4
Molecular Weight316.03 g/mol
Exact Mass314.94
IUPAC Name6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol
SMILESO=[N+]([O-])c1c(C(O)C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C8H5BrF3NO4/c9-4-2-1-3(7(15)8(10,11)12)5(6(4)14)13(16)17/h1-2,7,14-15H
InChIKeyUSOHCDNFPNHVOZ-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 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The IUPAC name of 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol (CID 142396274) is 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol.
What is the SMILES notation for 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The canonical SMILES for 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol is O=[N+]([O-])c1c(C(O)C(F)(F)F)ccc(Br)c1O.
What is the InChIKey of 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
The InChIKey is USOHCDNFPNHVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO4/c9-4-2-1-3(7(15)8(10,11)12)5(6(4)14)13(16)17/h1-2,7,14-15H.
What are the key properties of 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol?
6-bromo-2-nitro-3-(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 6-bromo-2-nitro-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol is sourced from PubChem (CID 142396274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).