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

C17H7ClF6O2 — CID 633788

IUPAC6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)ccc12
InChIInChI=1S/C17H7ClF6O2/c18-9-1-2-10-11(6-9)14-7(4-12(10)15(25)26)3-8(16(19,20)21)5-13(14)17(22,23)24/h1-6H,(H,25,26)
InChIKeyXFSRFVHDJRULAQ-UHFFFAOYSA-N
MW392.68 g/mol
LogP6.38
Rot. Bonds1

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

6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid (PubChem CID 633788) has the molecular formula C17H7ClF6O2 and a molecular weight of 392.68 g/mol. Its IUPAC name is 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid
PubChem CID633788
Molecular FormulaC17H7ClF6O2
Molecular Weight392.68 g/mol
Exact Mass392.00
IUPAC Name6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)ccc12
InChIInChI=1S/C17H7ClF6O2/c18-9-1-2-10-11(6-9)14-7(4-12(10)15(25)26)3-8(16(19,20)21)5-13(14)17(22,23)24/h1-6H,(H,25,26)
InChIKeyXFSRFVHDJRULAQ-UHFFFAOYSA-N
XLogP6.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 56.38
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 12112298
4-[4-Chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzoic acid
CID 59492772
4-Chloro-2-(trifluoromethyl)benzoic acid
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14-Chloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid?
The IUPAC name of 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid (CID 633788) is 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid.
What is the SMILES notation for 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid?
The canonical SMILES for 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid?
The InChIKey is XFSRFVHDJRULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7ClF6O2/c18-9-1-2-10-11(6-9)14-7(4-12(10)15(25)26)3-8(16(19,20)21)5-13(14)17(22,23)24/h1-6H,(H,25,26).
What are the key properties of 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid?
6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid has a molecular weight of 392.68 g/mol, XLogP of 6.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-bis(trifluoromethyl)phenanthrene-9-carboxylic acid is sourced from PubChem (CID 633788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).