ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

C8H11ClF3NO4 — CID 2781158

IUPACethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(Cl)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO4/c1-3-16-5(14)7(9,8(10,11)12)13-6(15)17-4-2/h3-4H2,1-2H3,(H,13,15)
InChIKeyUNCYZOKHAJMECA-UHFFFAOYSA-N
MW277.63 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (PubChem CID 2781158) has the molecular formula C8H11ClF3NO4 and a molecular weight of 277.63 g/mol. Its IUPAC name is ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
PubChem CID2781158
Molecular FormulaC8H11ClF3NO4
Molecular Weight277.63 g/mol
Exact Mass277.03
IUPAC Nameethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(Cl)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO4/c1-3-16-5(14)7(9,8(10,11)12)13-6(15)17-4-2/h3-4H2,1-2H3,(H,13,15)
InChIKeyUNCYZOKHAJMECA-UHFFFAOYSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 546073
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2781186
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl N-(2-dipropoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 15001729
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate
CID 12639396
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (CID 2781158) is ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is CCOC(=O)NC(Cl)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The InChIKey is UNCYZOKHAJMECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO4/c1-3-16-5(14)7(9,8(10,11)12)13-6(15)17-4-2/h3-4H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate has a molecular weight of 277.63 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2781158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).