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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Related Compounds

8-Methyl-8-methoxycarbonyltetracyclo[4.4.0.12,5.17,10]dodec-3-ene
CID 18784409
Bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 170852070
Tricyclo[5,2,1,0 1,5]dec-8-en-6-carboxylic
CID 129738701
4-Methyltetracyclo[6.2.1.13,6,02,7]dodec-9-ene-4-carboxylic acid
CID 20695167
1,2,3,4,4a,5,8,8a-Octahydro-1,4:5,8-dimethanonaphthalene-2-carboxylic acid
CID 23377190
4-(Trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 71004693
4-Fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231087
5,5-Dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231089
5-Ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231101
4-(Fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118233701
4-(Trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 123758372
3-[(2-Carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129302400

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).