ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate

C14H16F4N2O3 — CID 573157

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(NCc1ccc(F)cc1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C14H16F4N2O3/c1-3-23-12(22)13(14(16,17)18,20-9(2)21)19-8-10-4-6-11(15)7-5-10/h4-7,19H,3,8H2,1-2H3,(H,20,21)
InChIKeyPBTXIXDWJOWMNQ-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate (PubChem CID 573157) has the molecular formula C14H16F4N2O3 and a molecular weight of 336.29 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
PubChem CID573157
Molecular FormulaC14H16F4N2O3
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(NCc1ccc(F)cc1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C14H16F4N2O3/c1-3-23-12(22)13(14(16,17)18,20-9(2)21)19-8-10-4-6-11(15)7-5-10/h4-7,19H,3,8H2,1-2H3,(H,20,21)
InChIKeyPBTXIXDWJOWMNQ-UHFFFAOYSA-N
XLogP1.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 2802322
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 3816115
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
ethyl (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
CID 3581473
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate (CID 573157) is ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate is CCOC(=O)C(NCc1ccc(F)cc1)(NC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The InChIKey is PBTXIXDWJOWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O3/c1-3-23-12(22)13(14(16,17)18,20-9(2)21)19-8-10-4-6-11(15)7-5-10/h4-7,19H,3,8H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate has a molecular weight of 336.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 573157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).