5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H19FO2 — CID 118233702

IUPAC5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1=C(CC)C2CC1CC2(CF)C(=O)O
InChIInChI=1S/C13H19FO2/c1-3-9-8-5-11(10(9)4-2)13(6-8,7-14)12(15)16/h8,11H,3-7H2,1-2H3,(H,15,16)
InChIKeyHUHJZUKMHAACIJ-UHFFFAOYSA-N
MW226.29 g/mol
LogP3.18
Rot. Bonds4

About 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 118233702) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID118233702
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1=C(CC)C2CC1CC2(CF)C(=O)O
InChIInChI=1S/C13H19FO2/c1-3-9-8-5-11(10(9)4-2)13(6-8,7-14)12(15)16/h8,11H,3-7H2,1-2H3,(H,15,16)
InChIKeyHUHJZUKMHAACIJ-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 118233702) is 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC1=C(CC)C2CC1CC2(CF)C(=O)O.
What is the InChIKey of 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HUHJZUKMHAACIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-3-9-8-5-11(10(9)4-2)13(6-8,7-14)12(15)16/h8,11H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 226.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-2-(fluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 118233702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).