5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene

C14H14F2 — CID 66601561

IUPAC5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene
SMILESFc1ccc(CC2CC3C=CC2C3)cc1F
InChIInChI=1S/C14H14F2/c15-13-4-2-10(8-14(13)16)7-12-6-9-1-3-11(12)5-9/h1-4,8-9,11-12H,5-7H2
InChIKeyFQTWNZNWCJRFEE-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.72
Rot. Bonds2

About 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene

5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 66601561) has the molecular formula C14H14F2 and a molecular weight of 220.26 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID66601561
Molecular FormulaC14H14F2
Molecular Weight220.26 g/mol
Exact Mass220.11
IUPAC Name5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene
SMILESFc1ccc(CC2CC3C=CC2C3)cc1F
InChIInChI=1S/C14H14F2/c15-13-4-2-10(8-14(13)16)7-12-6-9-1-3-11(12)5-9/h1-4,8-9,11-12H,5-7H2
InChIKeyFQTWNZNWCJRFEE-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene (CID 66601561) is 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene is Fc1ccc(CC2CC3C=CC2C3)cc1F.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is FQTWNZNWCJRFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2/c15-13-4-2-10(8-14(13)16)7-12-6-9-1-3-11(12)5-9/h1-4,8-9,11-12H,5-7H2.
What are the key properties of 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 220.26 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 66601561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).