5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

C14H14F3N — CID 139711726

IUPAC5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C2CC(C3C4C=CC(C4)C23)C1C(F)(F)F
InChIInChI=1S/C14H14F3N/c15-14(16,17)13-9-4-8(10(13)5-18)11-6-1-2-7(3-6)12(9)11/h1-2,6-13H,3-4H2
InChIKeyHVYOIRZVHGATDO-UHFFFAOYSA-N
MW253.27 g/mol
LogP3.39
Rot. Bonds

About 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (PubChem CID 139711726) has the molecular formula C14H14F3N and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.

Molecular Properties

Compound Name5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
PubChem CID139711726
Molecular FormulaC14H14F3N
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C2CC(C3C4C=CC(C4)C23)C1C(F)(F)F
InChIInChI=1S/C14H14F3N/c15-14(16,17)13-9-4-8(10(13)5-18)11-6-1-2-7(3-6)12(9)11/h1-2,6-13H,3-4H2
InChIKeyHVYOIRZVHGATDO-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 53.39
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-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The IUPAC name of 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (CID 139711726) is 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.
What is the SMILES notation for 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The canonical SMILES for 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is N#CC1C2CC(C3C4C=CC(C4)C23)C1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The InChIKey is HVYOIRZVHGATDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N/c15-14(16,17)13-9-4-8(10(13)5-18)11-6-1-2-7(3-6)12(9)11/h1-2,6-13H,3-4H2.
What are the key properties of 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile has a molecular weight of 253.27 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is sourced from PubChem (CID 139711726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).