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

C8H11ClF3NO3 — CID 545806

IUPACethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(Cl)(NC(=O)CC)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO3/c1-3-5(14)13-7(9,8(10,11)12)6(15)16-4-2/h3-4H2,1-2H3,(H,13,14)
InChIKeyUANLQRANUGPALE-UHFFFAOYSA-N
MW261.63 g/mol
LogP1.57
Rot. Bonds4

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

ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 545806) has the molecular formula C8H11ClF3NO3 and a molecular weight of 261.63 g/mol. Its IUPAC name is ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID545806
Molecular FormulaC8H11ClF3NO3
Molecular Weight261.63 g/mol
Exact Mass261.04
IUPAC Nameethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(Cl)(NC(=O)CC)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO3/c1-3-5(14)13-7(9,8(10,11)12)6(15)16-4-2/h3-4H2,1-2H3,(H,13,14)
InChIKeyUANLQRANUGPALE-UHFFFAOYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 51.57
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-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158
ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 546073
ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2781186
ethyl 2-(propanoylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 162539839
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2781153
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate
CID 12639396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 545806) is ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCOC(=O)C(Cl)(NC(=O)CC)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is UANLQRANUGPALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO3/c1-3-5(14)13-7(9,8(10,11)12)6(15)16-4-2/h3-4H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate?
ethyl 2-chloro-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 261.63 g/mol, XLogP of 1.57, 4 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-(propanoylamino)propanoate is sourced from PubChem (CID 545806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).