2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C22H15ClF2 — CID 58613368

IUPAC2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESFc1cccc2c1CCc1c(F)cccc1C2=Cc1cccc(Cl)c1
InChIInChI=1S/C22H15ClF2/c23-15-5-1-4-14(12-15)13-20-16-6-2-8-21(24)18(16)10-11-19-17(20)7-3-9-22(19)25/h1-9,12-13H,10-11H2
InChIKeyRZOZPWSJWQWYGF-UHFFFAOYSA-N
MW352.81 g/mol
LogP6.31
Rot. Bonds1

About 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 58613368) has the molecular formula C22H15ClF2 and a molecular weight of 352.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID58613368
Molecular FormulaC22H15ClF2
Molecular Weight352.81 g/mol
Exact Mass352.08
IUPAC Name2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESFc1cccc2c1CCc1c(F)cccc1C2=Cc1cccc(Cl)c1
InChIInChI=1S/C22H15ClF2/c23-15-5-1-4-14(12-15)13-20-16-6-2-8-21(24)18(16)10-11-19-17(20)7-3-9-22(19)25/h1-9,12-13H,10-11H2
InChIKeyRZOZPWSJWQWYGF-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.81
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 58613368) is 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Fc1cccc2c1CCc1c(F)cccc1C2=Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is RZOZPWSJWQWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2/c23-15-5-1-4-14(12-15)13-20-16-6-2-8-21(24)18(16)10-11-19-17(20)7-3-9-22(19)25/h1-9,12-13H,10-11H2.
What are the key properties of 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 352.81 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylidene]-7,12-difluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 58613368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).