6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid

C13H13FO2 — CID 141365432

IUPAC6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1(F)c1ccccc1
InChIInChI=1S/C13H13FO2/c14-13(10-6-2-1-3-7-10)9-5-4-8-11(13)12(15)16/h1-7,11H,8-9H2,(H,15,16)
InChIKeyHXEFVAXLHBHMHB-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.90
Rot. Bonds2

About 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid

6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 141365432) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid
PubChem CID141365432
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Name6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1(F)c1ccccc1
InChIInChI=1S/C13H13FO2/c14-13(10-6-2-1-3-7-10)9-5-4-8-11(13)12(15)16/h1-7,11H,8-9H2,(H,15,16)
InChIKeyHXEFVAXLHBHMHB-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.90
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 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid (CID 141365432) is 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1(F)c1ccccc1.
What is the InChIKey of 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HXEFVAXLHBHMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c14-13(10-6-2-1-3-7-10)9-5-4-8-11(13)12(15)16/h1-7,11H,8-9H2,(H,15,16).
What are the key properties of 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid?
6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 220.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-phenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 141365432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).