4-bromo-2-nitro-5-(trifluoromethyl)phenol

C7H3BrF3NO3 — CID 86727299

IUPAC4-bromo-2-nitro-5-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(Br)c(C(F)(F)F)cc1O
InChIInChI=1S/C7H3BrF3NO3/c8-4-2-5(12(14)15)6(13)1-3(4)7(9,10)11/h1-2,13H
InChIKeyINASGCATEGHAOQ-UHFFFAOYSA-N
MW286.00 g/mol
LogP3.08
Rot. Bonds1

About 4-bromo-2-nitro-5-(trifluoromethyl)phenol

4-bromo-2-nitro-5-(trifluoromethyl)phenol (PubChem CID 86727299) has the molecular formula C7H3BrF3NO3 and a molecular weight of 286.00 g/mol. Its IUPAC name is 4-bromo-2-nitro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-nitro-5-(trifluoromethyl)phenol
PubChem CID86727299
Molecular FormulaC7H3BrF3NO3
Molecular Weight286.00 g/mol
Exact Mass284.92
IUPAC Name4-bromo-2-nitro-5-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(Br)c(C(F)(F)F)cc1O
InChIInChI=1S/C7H3BrF3NO3/c8-4-2-5(12(14)15)6(13)1-3(4)7(9,10)11/h1-2,13H
InChIKeyINASGCATEGHAOQ-UHFFFAOYSA-N
XLogP3.08
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.00
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-nitro-5-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]methanamine
CID 171011832
5-bromo-4-methyl-2-nitrophenol
CID 82184524
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin
CID 161112534
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
5-bromo-2,4-bis(trifluoromethyl)phenol
CID 119013784
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
CID 141042032
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-5-(trifluoromethyl)phenol?
The IUPAC name of 4-bromo-2-nitro-5-(trifluoromethyl)phenol (CID 86727299) is 4-bromo-2-nitro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 4-bromo-2-nitro-5-(trifluoromethyl)phenol?
The canonical SMILES for 4-bromo-2-nitro-5-(trifluoromethyl)phenol is O=[N+]([O-])c1cc(Br)c(C(F)(F)F)cc1O.
What is the InChIKey of 4-bromo-2-nitro-5-(trifluoromethyl)phenol?
The InChIKey is INASGCATEGHAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO3/c8-4-2-5(12(14)15)6(13)1-3(4)7(9,10)11/h1-2,13H.
What are the key properties of 4-bromo-2-nitro-5-(trifluoromethyl)phenol?
4-bromo-2-nitro-5-(trifluoromethyl)phenol has a molecular weight of 286.00 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 86727299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).