2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid

C15H17FO2 — CID 154631323

IUPAC2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid
SMILESCC1(C)CCC(c2ccc(F)cc2)=C(C(=O)O)C1
InChIInChI=1S/C15H17FO2/c1-15(2)8-7-12(13(9-15)14(17)18)10-3-5-11(16)6-4-10/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyYOYPFNRACNHQSM-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.87
Rot. Bonds2

About 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid

2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid (PubChem CID 154631323) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid
PubChem CID154631323
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid
SMILESCC1(C)CCC(c2ccc(F)cc2)=C(C(=O)O)C1
InChIInChI=1S/C15H17FO2/c1-15(2)8-7-12(13(9-15)14(17)18)10-3-5-11(16)6-4-10/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyYOYPFNRACNHQSM-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid (CID 154631323) is 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid is CC1(C)CCC(c2ccc(F)cc2)=C(C(=O)O)C1.
What is the InChIKey of 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is YOYPFNRACNHQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c1-15(2)8-7-12(13(9-15)14(17)18)10-3-5-11(16)6-4-10/h3-6H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid?
2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,5-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 154631323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).