2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid

C9H15F2NO3 — CID 165457571

IUPAC2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid
SMILESCNOC1(CC(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO3/c1-12-15-8(6-7(13)14)2-4-9(10,11)5-3-8/h12H,2-6H2,1H3,(H,13,14)
InChIKeyHAGKCZXEMALCLH-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.56
Rot. Bonds4

About 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid

2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid (PubChem CID 165457571) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid
PubChem CID165457571
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid
SMILESCNOC1(CC(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO3/c1-12-15-8(6-7(13)14)2-4-9(10,11)5-3-8/h12H,2-6H2,1H3,(H,13,14)
InChIKeyHAGKCZXEMALCLH-UHFFFAOYSA-N
XLogP1.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid?
The IUPAC name of 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid (CID 165457571) is 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid is CNOC1(CC(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid?
The InChIKey is HAGKCZXEMALCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-12-15-8(6-7(13)14)2-4-9(10,11)5-3-8/h12H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid?
2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid has a molecular weight of 223.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid is sourced from PubChem (CID 165457571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).