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

C16H7Cl2F3O2 — CID 632203

IUPAC2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc(Cl)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H7Cl2F3O2/c17-9-3-7-4-12(15(22)23)10-2-1-8(16(19,20)21)5-11(10)14(7)13(18)6-9/h1-6H,(H,22,23)
InChIKeyVDGXLIUDQABHHL-UHFFFAOYSA-N
MW359.13 g/mol
LogP6.02
Rot. Bonds1

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

2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (PubChem CID 632203) has the molecular formula C16H7Cl2F3O2 and a molecular weight of 359.13 g/mol. Its IUPAC name is 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
PubChem CID632203
Molecular FormulaC16H7Cl2F3O2
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc(Cl)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H7Cl2F3O2/c17-9-3-7-4-12(15(22)23)10-2-1-8(16(19,20)21)5-11(10)14(7)13(18)6-9/h1-6H,(H,22,23)
InChIKeyVDGXLIUDQABHHL-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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Related Compounds

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CID 9907433
1,8-Naphthalenedicarboxylic acid, 4-chloro-
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CID 12112298
4-[4-Chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
CID 59492772
2-Chloro-4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
CID 59492786
6-Chloronaphthalene-2-carboxylic acid
CID 13288327
2',4'-Dichloro-biphenyl-4-carboxylic acid
CID 10754279
2',4'-Dichlorobiphenyl-3-carboxylic acid
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7-Chloro-9,10-dihydrophenanthrene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The IUPAC name of 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (CID 632203) is 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.
What is the SMILES notation for 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The canonical SMILES for 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is O=C(O)c1cc2cc(Cl)cc(Cl)c2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The InChIKey is VDGXLIUDQABHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2F3O2/c17-9-3-7-4-12(15(22)23)10-2-1-8(16(19,20)21)5-11(10)14(7)13(18)6-9/h1-6H,(H,22,23).
What are the key properties of 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
2,4-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 2,4-dichloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is sourced from PubChem (CID 632203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).