4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C14H16F2O2 — CID 139996124

IUPAC4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H16F2O2/c15-12(16)14(13(17)18)5-8-4-9(14)11-7-2-1-6(3-7)10(8)11/h1-2,6-12H,3-5H2,(H,17,18)
InChIKeyJZJSQBACVGCMEV-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.80
Rot. Bonds2

About 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 139996124) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID139996124
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H16F2O2/c15-12(16)14(13(17)18)5-8-4-9(14)11-7-2-1-6(3-7)10(8)11/h1-2,6-12H,3-5H2,(H,17,18)
InChIKeyJZJSQBACVGCMEV-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 139996124) is 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is O=C(O)C1(C(F)F)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is JZJSQBACVGCMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c15-12(16)14(13(17)18)5-8-4-9(14)11-7-2-1-6(3-7)10(8)11/h1-2,6-12H,3-5H2,(H,17,18).
What are the key properties of 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 139996124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).