ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate

C10H15ClF3NO3 — CID 546073

IUPACethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
SMILESCCOC(=O)C(Cl)(NC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C10H15ClF3NO3/c1-4-18-8(17)9(11,10(12,13)14)15-7(16)5-6(2)3/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyWGFXJICLYYWBJV-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.21
Rot. Bonds5

About ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate

ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate (PubChem CID 546073) has the molecular formula C10H15ClF3NO3 and a molecular weight of 289.68 g/mol. Its IUPAC name is ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
PubChem CID546073
Molecular FormulaC10H15ClF3NO3
Molecular Weight289.68 g/mol
Exact Mass289.07
IUPAC Nameethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
SMILESCCOC(=O)C(Cl)(NC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C10H15ClF3NO3/c1-4-18-8(17)9(11,10(12,13)14)15-7(16)5-6(2)3/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyWGFXJICLYYWBJV-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.21
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-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 545806
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158
ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2781186
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
CID 40526838
[(2R)-2-(butanoylamino)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 7129702
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 4298119
diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate
CID 23236210
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate (CID 546073) is ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate.
What is the SMILES notation for ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The canonical SMILES for ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate is CCOC(=O)C(Cl)(NC(=O)CC(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The InChIKey is WGFXJICLYYWBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3NO3/c1-4-18-8(17)9(11,10(12,13)14)15-7(16)5-6(2)3/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate has a molecular weight of 289.68 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate is sourced from PubChem (CID 546073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).