2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

C16H6Br3F3O2 — CID 125463688

IUPAC2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)c(Br)c(Br)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H6Br3F3O2/c17-11-4-6-3-10(15(23)24)8-2-1-7(16(20,21)22)5-9(8)12(6)14(19)13(11)18/h1-5H,(H,23,24)
InChIKeyNEOLQHVVOUWNHL-UHFFFAOYSA-N
MW526.93 g/mol
LogP7.00
Rot. Bonds1

About 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (PubChem CID 125463688) has the molecular formula C16H6Br3F3O2 and a molecular weight of 526.93 g/mol. Its IUPAC name is 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
PubChem CID125463688
Molecular FormulaC16H6Br3F3O2
Molecular Weight526.93 g/mol
Exact Mass523.79
IUPAC Name2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)c(Br)c(Br)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H6Br3F3O2/c17-11-4-6-3-10(15(23)24)8-2-1-7(16(20,21)22)5-9(8)12(6)14(19)13(11)18/h1-5H,(H,23,24)
InChIKeyNEOLQHVVOUWNHL-UHFFFAOYSA-N
XLogP7.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The IUPAC name of 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (CID 125463688) is 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.
What is the SMILES notation for 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The canonical SMILES for 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is O=C(O)c1cc2cc(Br)c(Br)c(Br)c2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The InChIKey is NEOLQHVVOUWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br3F3O2/c17-11-4-6-3-10(15(23)24)8-2-1-7(16(20,21)22)5-9(8)12(6)14(19)13(11)18/h1-5H,(H,23,24).
What are the key properties of 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid has a molecular weight of 526.93 g/mol, XLogP of 7.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tribromo-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is sourced from PubChem (CID 125463688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).