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

C14H17FO2 — CID 118233735

IUPAC4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(CF)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17FO2/c15-6-14(13(16)17)5-9-4-10(14)12-8-2-1-7(3-8)11(9)12/h1-2,7-12H,3-6H2,(H,16,17)
InChIKeyNKGHXVOXQFUZJZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.51
Rot. Bonds2

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

4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 118233735) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID118233735
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(CF)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17FO2/c15-6-14(13(16)17)5-9-4-10(14)12-8-2-1-7(3-8)11(9)12/h1-2,7-12H,3-6H2,(H,16,17)
InChIKeyNKGHXVOXQFUZJZ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.51
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-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 118233735) is 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is O=C(O)C1(CF)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is NKGHXVOXQFUZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c15-6-14(13(16)17)5-9-4-10(14)12-8-2-1-7(3-8)11(9)12/h1-2,7-12H,3-6H2,(H,16,17).
What are the key properties of 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 118233735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).