1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

C16H7Cl2F3O2 — CID 19704618

IUPAC1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H7Cl2F3O2/c17-8-4-11-10-3-7(16(19,20)21)1-2-9(10)13(15(22)23)6-12(11)14(18)5-8/h1-6H,(H,22,23)
InChIKeyFSWIERNYXQOBNZ-UHFFFAOYSA-N
MW359.13 g/mol
LogP6.02
Rot. Bonds1

About 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (PubChem CID 19704618) has the molecular formula C16H7Cl2F3O2 and a molecular weight of 359.13 g/mol. Its IUPAC name is 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
PubChem CID19704618
Molecular FormulaC16H7Cl2F3O2
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H7Cl2F3O2/c17-8-4-11-10-3-7(16(19,20)21)1-2-9(10)13(15(22)23)6-12(11)14(18)5-8/h1-6H,(H,22,23)
InChIKeyFSWIERNYXQOBNZ-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.13
LogP ≤ 56.02
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 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The IUPAC name of 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (CID 19704618) is 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.
What is the SMILES notation for 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The canonical SMILES for 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is O=C(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The InChIKey is FSWIERNYXQOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2F3O2/c17-8-4-11-10-3-7(16(19,20)21)1-2-9(10)13(15(22)23)6-12(11)14(18)5-8/h1-6H,(H,22,23).
What are the key properties of 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid has a molecular weight of 359.13 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is sourced from PubChem (CID 19704618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).