ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate

C15H16F6N2O4 — CID 630134

IUPACethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)NC(Nc1ccccc1C(F)(F)F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H16F6N2O4/c1-3-26-11(24)13(15(19,20)21,23-12(25)27-4-2)22-10-8-6-5-7-9(10)14(16,17)18/h5-8,22H,3-4H2,1-2H3,(H,23,25)
InChIKeyHJIQCUIRMMATET-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate (PubChem CID 630134) has the molecular formula C15H16F6N2O4 and a molecular weight of 402.29 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
PubChem CID630134
Molecular FormulaC15H16F6N2O4
Molecular Weight402.29 g/mol
Exact Mass402.10
IUPAC Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)NC(Nc1ccccc1C(F)(F)F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H16F6N2O4/c1-3-26-11(24)13(15(19,20)21,23-12(25)27-4-2)22-10-8-6-5-7-9(10)14(16,17)18/h5-8,22H,3-4H2,1-2H3,(H,23,25)
InChIKeyHJIQCUIRMMATET-UHFFFAOYSA-N
XLogP3.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate
CID 2264269
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate
CID 6583146
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560100
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7353017
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate (CID 630134) is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate is CCOC(=O)NC(Nc1ccccc1C(F)(F)F)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate?
The InChIKey is HJIQCUIRMMATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N2O4/c1-3-26-11(24)13(15(19,20)21,23-12(25)27-4-2)22-10-8-6-5-7-9(10)14(16,17)18/h5-8,22H,3-4H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate?
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate has a molecular weight of 402.29 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 630134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).