5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

C13H14FN — CID 139711710

IUPAC5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C(F)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H14FN/c14-13-9-4-8(10(13)5-15)11-6-1-2-7(3-6)12(9)11/h1-2,6-13H,3-4H2
InChIKeyBUDYAHWNYXJGHY-UHFFFAOYSA-N
MW203.26 g/mol
LogP2.55
Rot. Bonds

About 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (PubChem CID 139711710) has the molecular formula C13H14FN and a molecular weight of 203.26 g/mol. Its IUPAC name is 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.

Molecular Properties

Compound Name5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
PubChem CID139711710
Molecular FormulaC13H14FN
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C(F)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H14FN/c14-13-9-4-8(10(13)5-15)11-6-1-2-7(3-6)12(9)11/h1-2,6-13H,3-4H2
InChIKeyBUDYAHWNYXJGHY-UHFFFAOYSA-N
XLogP2.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The IUPAC name of 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (CID 139711710) is 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.
What is the SMILES notation for 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The canonical SMILES for 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is N#CC1C(F)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The InChIKey is BUDYAHWNYXJGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN/c14-13-9-4-8(10(13)5-15)11-6-1-2-7(3-6)12(9)11/h1-2,6-13H,3-4H2.
What are the key properties of 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile has a molecular weight of 203.26 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is sourced from PubChem (CID 139711710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).