7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid

C16H9Cl2FO2 — CID 141309952

IUPAC7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid
SMILESO=C(O)C12CC1c1c(F)c2c(Cl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C16H9Cl2FO2/c17-12-9(7-4-2-1-3-5-7)10-8-6-16(8,15(20)21)11(13(12)18)14(10)19/h1-5,8H,6H2,(H,20,21)
InChIKeyCVLUZLLAFHTPNV-UHFFFAOYSA-N
MW323.15 g/mol
LogP4.62
Rot. Bonds2

About 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid

7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid (PubChem CID 141309952) has the molecular formula C16H9Cl2FO2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid.

Molecular Properties

Compound Name7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid
PubChem CID141309952
Molecular FormulaC16H9Cl2FO2
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid
SMILESO=C(O)C12CC1c1c(F)c2c(Cl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C16H9Cl2FO2/c17-12-9(7-4-2-1-3-5-7)10-8-6-16(8,15(20)21)11(13(12)18)14(10)19/h1-5,8H,6H2,(H,20,21)
InChIKeyCVLUZLLAFHTPNV-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid?
The IUPAC name of 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid (CID 141309952) is 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid.
What is the SMILES notation for 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid?
The canonical SMILES for 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid is O=C(O)C12CC1c1c(F)c2c(Cl)c(Cl)c1-c1ccccc1.
What is the InChIKey of 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid?
The InChIKey is CVLUZLLAFHTPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FO2/c17-12-9(7-4-2-1-3-5-7)10-8-6-16(8,15(20)21)11(13(12)18)14(10)19/h1-5,8H,6H2,(H,20,21).
What are the key properties of 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid?
7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-9-fluoro-6-phenyltricyclo[3.3.1.02,4]nona-1(9),5,7-triene-2-carboxylic acid is sourced from PubChem (CID 141309952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).