3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one

C15H9Cl2FO — CID 141029954

IUPAC3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one
SMILESCC1C(=O)c2c(F)c1c(-c1ccccc1)c(Cl)c2Cl
InChIInChI=1S/C15H9Cl2FO/c1-7-9-10(8-5-3-2-4-6-8)12(16)13(17)11(14(9)18)15(7)19/h2-7H,1H3
InChIKeyFPRXZLSQQJSZPZ-UHFFFAOYSA-N
MW295.14 g/mol
LogP5.10
Rot. Bonds1

About 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one

3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one (PubChem CID 141029954) has the molecular formula C15H9Cl2FO and a molecular weight of 295.14 g/mol. Its IUPAC name is 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one.

Molecular Properties

Compound Name3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one
PubChem CID141029954
Molecular FormulaC15H9Cl2FO
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one
SMILESCC1C(=O)c2c(F)c1c(-c1ccccc1)c(Cl)c2Cl
InChIInChI=1S/C15H9Cl2FO/c1-7-9-10(8-5-3-2-4-6-8)12(16)13(17)11(14(9)18)15(7)19/h2-7H,1H3
InChIKeyFPRXZLSQQJSZPZ-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.14
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 146557825
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
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4-chloro-5-fluoro-3-phenyl-1H-pyridazin-6-one
CID 88667827
2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde
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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one?
The IUPAC name of 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one (CID 141029954) is 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one.
What is the SMILES notation for 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one?
The canonical SMILES for 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one is CC1C(=O)c2c(F)c1c(-c1ccccc1)c(Cl)c2Cl.
What is the InChIKey of 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one?
The InChIKey is FPRXZLSQQJSZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FO/c1-7-9-10(8-5-3-2-4-6-8)12(16)13(17)11(14(9)18)15(7)19/h2-7H,1H3.
What are the key properties of 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one?
3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one has a molecular weight of 295.14 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one is sourced from PubChem (CID 141029954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).