ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate

C12H18ClF2NO3 — CID 91700682

IUPACethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate
SMILESCCOC(=O)C(NC(=O)C(F)(F)Cl)C1CCCCC1
InChIInChI=1S/C12H18ClF2NO3/c1-2-19-10(17)9(8-6-4-3-5-7-8)16-11(18)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,18)
InChIKeyOTKQMSIYEJDWKH-UHFFFAOYSA-N
MW297.73 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate

ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate (PubChem CID 91700682) has the molecular formula C12H18ClF2NO3 and a molecular weight of 297.73 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate
PubChem CID91700682
Molecular FormulaC12H18ClF2NO3
Molecular Weight297.73 g/mol
Exact Mass297.09
IUPAC Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate
SMILESCCOC(=O)C(NC(=O)C(F)(F)Cl)C1CCCCC1
InChIInChI=1S/C12H18ClF2NO3/c1-2-19-10(17)9(8-6-4-3-5-7-8)16-11(18)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,18)
InChIKeyOTKQMSIYEJDWKH-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate?
The IUPAC name of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate (CID 91700682) is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate.
What is the SMILES notation for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate?
The canonical SMILES for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate is CCOC(=O)C(NC(=O)C(F)(F)Cl)C1CCCCC1.
What is the InChIKey of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate?
The InChIKey is OTKQMSIYEJDWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF2NO3/c1-2-19-10(17)9(8-6-4-3-5-7-8)16-11(18)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate?
ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate has a molecular weight of 297.73 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]-2-cyclohexylacetate is sourced from PubChem (CID 91700682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).