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

Name: 4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₆F₂O₂ — CID 139996124

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID	139996124
Molecular Formula	C₁₄H₁₆F₂O₂
Molecular Weight	254.28 g/mol
Exact Mass	254.11
IUPAC Name	4-(difluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILES	O=C(O)C1(C(F)F)CC2CC1C1C3C=CC(C3)C21
InChI	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)
InChIKey	JZJSQBACVGCMEV-UHFFFAOYSA-N
XLogP	2.80
TPSA	37.30 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.28
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 139996124 — identifiers, structure, computed properties (public domain)

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