3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H13FO2 — CID 68970816

IUPAC3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1c1ccccc1F
InChIInChI=1S/C14H13FO2/c15-11-4-2-1-3-10(11)12-8-5-6-9(7-8)13(12)14(16)17/h1-6,8-9,12-13H,7H2,(H,16,17)
InChIKeyCVONMJUENUXSEU-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.82
Rot. Bonds2

About 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 68970816) has the molecular formula C14H13FO2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID68970816
Molecular FormulaC14H13FO2
Molecular Weight232.25 g/mol
Exact Mass232.09
IUPAC Name3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1c1ccccc1F
InChIInChI=1S/C14H13FO2/c15-11-4-2-1-3-10(11)12-8-5-6-9(7-8)13(12)14(16)17/h1-6,8-9,12-13H,7H2,(H,16,17)
InChIKeyCVONMJUENUXSEU-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54772496
3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91481868
3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90790124
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylic acid
CID 19709519
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
(2S,3S)-2-(2-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
CID 82389062
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
3-(2-fluorophenyl)pyrazolidine-4-carboxylic acid
CID 53441832

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 68970816) is 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CVONMJUENUXSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO2/c15-11-4-2-1-3-10(11)12-8-5-6-9(7-8)13(12)14(16)17/h1-6,8-9,12-13H,7H2,(H,16,17).
What are the key properties of 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 232.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 68970816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).