3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid

C7H11F2NO2 — CID 115015302

IUPAC3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid
SMILESCN1CC(CC(F)F)(C(=O)O)C1
InChIInChI=1S/C7H11F2NO2/c1-10-3-7(4-10,6(11)12)2-5(8)9/h5H,2-4H2,1H3,(H,11,12)
InChIKeyCEEPDCFZQJJAAI-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.66
Rot. Bonds3

About 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid

3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid (PubChem CID 115015302) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid
PubChem CID115015302
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid
SMILESCN1CC(CC(F)F)(C(=O)O)C1
InChIInChI=1S/C7H11F2NO2/c1-10-3-7(4-10,6(11)12)2-5(8)9/h5H,2-4H2,1H3,(H,11,12)
InChIKeyCEEPDCFZQJJAAI-UHFFFAOYSA-N
XLogP0.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79425246
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4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
1-[1-(2,2-difluoroethyl)cyclopropyl]ethanone
CID 106796985
1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid
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4-(fluoromethyl)-1-methylpiperidine-4-carboxylic acid
CID 83816581
1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 103513279
1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid
CID 166266298
3,3-difluoro-1-(2-methylpropyl)cyclobutane-1-carboxylic acid
CID 115018921
4,4-difluoro-1-methyl-3-(2-methylpropyl)piperidine-3-carboxylic acid
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4-(2,2-difluoroethyl)-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
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CID 137474317

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid (CID 115015302) is 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid is CN1CC(CC(F)F)(C(=O)O)C1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid?
The InChIKey is CEEPDCFZQJJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-10-3-7(4-10,6(11)12)2-5(8)9/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid?
3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 115015302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).