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

C8H12ClF2NO3 — CID 91725713

IUPACethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate
SMILESCCOC(=O)C(CC)NC(=O)C(F)(F)Cl
InChIInChI=1S/C8H12ClF2NO3/c1-3-5(6(13)15-4-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeySODUKRWLSIBFBU-UHFFFAOYSA-N
MW243.64 g/mol
LogP1.28
Rot. Bonds5

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

ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate (PubChem CID 91725713) has the molecular formula C8H12ClF2NO3 and a molecular weight of 243.64 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate
PubChem CID91725713
Molecular FormulaC8H12ClF2NO3
Molecular Weight243.64 g/mol
Exact Mass243.05
IUPAC Nameethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate
SMILESCCOC(=O)C(CC)NC(=O)C(F)(F)Cl
InChIInChI=1S/C8H12ClF2NO3/c1-3-5(6(13)15-4-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeySODUKRWLSIBFBU-UHFFFAOYSA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 51.28
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]butanoate?
The IUPAC name of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate (CID 91725713) is ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate?
The canonical SMILES for ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate is CCOC(=O)C(CC)NC(=O)C(F)(F)Cl.
What is the InChIKey of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate?
The InChIKey is SODUKRWLSIBFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2NO3/c1-3-5(6(13)15-4-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate?
ethyl 2-[(2-chloro-2,2-difluoroacetyl)amino]butanoate has a molecular weight of 243.64 g/mol, XLogP of 1.28, 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]butanoate is sourced from PubChem (CID 91725713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).