6-(trifluoromethyl)phenanthrene-1-carboxylic acid

C16H9F3O2 — CID 625892

IUPAC6-(trifluoromethyl)phenanthrene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1ccc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C16H9F3O2/c17-16(18,19)10-6-4-9-5-7-12-11(14(9)8-10)2-1-3-13(12)15(20)21/h1-8H,(H,20,21)
InChIKeyOBXYIKINKNEYGE-UHFFFAOYSA-N
MW290.24 g/mol
LogP4.71
Rot. Bonds1

About 6-(trifluoromethyl)phenanthrene-1-carboxylic acid

6-(trifluoromethyl)phenanthrene-1-carboxylic acid (PubChem CID 625892) has the molecular formula C16H9F3O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 6-(trifluoromethyl)phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethyl)phenanthrene-1-carboxylic acid
PubChem CID625892
Molecular FormulaC16H9F3O2
Molecular Weight290.24 g/mol
Exact Mass290.06
IUPAC Name6-(trifluoromethyl)phenanthrene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1ccc1ccc(C(F)(F)F)cc12
InChIInChI=1S/C16H9F3O2/c17-16(18,19)10-6-4-9-5-7-12-11(14(9)8-10)2-1-3-13(12)15(20)21/h1-8H,(H,20,21)
InChIKeyOBXYIKINKNEYGE-UHFFFAOYSA-N
XLogP4.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)phenanthrene-1-carboxylic acid?
The IUPAC name of 6-(trifluoromethyl)phenanthrene-1-carboxylic acid (CID 625892) is 6-(trifluoromethyl)phenanthrene-1-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethyl)phenanthrene-1-carboxylic acid?
The canonical SMILES for 6-(trifluoromethyl)phenanthrene-1-carboxylic acid is O=C(O)c1cccc2c1ccc1ccc(C(F)(F)F)cc12.
What is the InChIKey of 6-(trifluoromethyl)phenanthrene-1-carboxylic acid?
The InChIKey is OBXYIKINKNEYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2/c17-16(18,19)10-6-4-9-5-7-12-11(14(9)8-10)2-1-3-13(12)15(20)21/h1-8H,(H,20,21).
What are the key properties of 6-(trifluoromethyl)phenanthrene-1-carboxylic acid?
6-(trifluoromethyl)phenanthrene-1-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)phenanthrene-1-carboxylic acid is sourced from PubChem (CID 625892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).