ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate

C12H9ClF5NO3 — CID 2781186

IUPACethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Cl)(NC(=O)c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C12H9ClF5NO3/c1-2-22-10(21)11(13,12(16,17)18)19-9(20)8-6(14)4-3-5-7(8)15/h3-5H,2H2,1H3,(H,19,20)
InChIKeyBYMHMKQKKMCNJM-UHFFFAOYSA-N
MW345.65 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate

ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 2781186) has the molecular formula C12H9ClF5NO3 and a molecular weight of 345.65 g/mol. Its IUPAC name is ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
PubChem CID2781186
Molecular FormulaC12H9ClF5NO3
Molecular Weight345.65 g/mol
Exact Mass345.02
IUPAC Nameethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Cl)(NC(=O)c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C12H9ClF5NO3/c1-2-22-10(21)11(13,12(16,17)18)19-9(20)8-6(14)4-3-5-7(8)15/h3-5H,2H2,1H3,(H,19,20)
InChIKeyBYMHMKQKKMCNJM-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 3799337
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158
ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 545806
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 546073
methyl 2-[(2-fluoro-6-hydroxybenzoyl)amino]-2-methylpentanoate
CID 104918520
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016825
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 83403472
ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate
CID 124560460
N-(1-chloro-2-phenylpropan-2-yl)-2,6-difluorobenzamide
CID 105059916
N-(4-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016993

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate (CID 2781186) is ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate is CCOC(=O)C(Cl)(NC(=O)c1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is BYMHMKQKKMCNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF5NO3/c1-2-22-10(21)11(13,12(16,17)18)19-9(20)8-6(14)4-3-5-7(8)15/h3-5H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate?
ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 345.65 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2781186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).