3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C8H9FO2 — CID 45084850

IUPAC3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#CF)C1C(=O)O
InChIInChI=1S/C8H9FO2/c1-8(2)5(3-4-9)6(8)7(10)11/h5-6H,1-2H3,(H,10,11)
InChIKeySQLPGBKFYIJWLJ-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.27
Rot. Bonds1

About 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 45084850) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID45084850
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#CF)C1C(=O)O
InChIInChI=1S/C8H9FO2/c1-8(2)5(3-4-9)6(8)7(10)11/h5-6H,1-2H3,(H,10,11)
InChIKeySQLPGBKFYIJWLJ-UHFFFAOYSA-N
XLogP1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
CID 42626120
2,2,3,3-Tetramethylcyclopropanecarboxylic acid
CID 152115
1-(3,3-Dimethyl-but-1-ynyl)-2,2,3,3-tetramethylcyclopropanecarboxylic acid
CID 534453
1-Fluoro-2,2-dimethylcyclopropane-1-carboxylic acid
CID 162341200
1-(Fluoromethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 165703784
1-Ethynyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 177798291
2-Methyl-2-ethynylcyclopropanecarboxylic acid
CID 12661243
trans,cis-2,2,3-Trimethylcyclopropanecarboxylic acid
CID 12496198
Tetramethylcyclopropanecarboxylic acid
CID 22287119
2-(Cyclopropylmethyl)-2-fluorohex-4-ynoic acid
CID 10176410
2,2-Dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 12600334
2,2,3-Trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 12953346

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 45084850) is 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C#CF)C1C(=O)O.
What is the InChIKey of 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SQLPGBKFYIJWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-8(2)5(3-4-9)6(8)7(10)11/h5-6H,1-2H3,(H,10,11).
What are the key properties of 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 156.16 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 45084850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).