ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate

C14H17F2NO3 — CID 162415532

IUPACethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccccc1
InChIInChI=1S/C14H17F2NO3/c1-3-20-13(19)14(15,16)9-12(17-10(2)18)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,17,18)
InChIKeyZVRXNJANFIRNTN-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate

ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate (PubChem CID 162415532) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate
PubChem CID162415532
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nameethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccccc1
InChIInChI=1S/C14H17F2NO3/c1-3-20-13(19)14(15,16)9-12(17-10(2)18)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,17,18)
InChIKeyZVRXNJANFIRNTN-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Acetamido-3-phenylpropanoic acid
CID 3480882
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
Acetyl-L-phenylalanine ethyl ester
CID 94229
[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
L-Phenylalanine, N-(trifluoroacetyl)-, methyl ester
CID 7015717
3-(3-Methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
2,2,3,3-Tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate
CID 2245385

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate?
The IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate (CID 162415532) is ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate?
The canonical SMILES for ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate is CCOC(=O)C(F)(F)CC(NC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate?
The InChIKey is ZVRXNJANFIRNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-3-20-13(19)14(15,16)9-12(17-10(2)18)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate?
ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate has a molecular weight of 285.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-2,2-difluoro-4-phenylbutanoate is sourced from PubChem (CID 162415532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).