ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate

C15H16F5NO3 — CID 154721078

IUPACethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F5NO3/c1-3-24-13(23)14(16,17)8-12(21-9(2)22)10-4-6-11(7-5-10)15(18,19)20/h4-7,12H,3,8H2,1-2H3,(H,21,22)
InChIKeyUZLSROVWWNPFND-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.47
Rot. Bonds6

About ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate

ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 154721078) has the molecular formula C15H16F5NO3 and a molecular weight of 353.29 g/mol. Its IUPAC name is ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID154721078
Molecular FormulaC15H16F5NO3
Molecular Weight353.29 g/mol
Exact Mass353.11
IUPAC Nameethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F5NO3/c1-3-24-13(23)14(16,17)8-12(21-9(2)22)10-4-6-11(7-5-10)15(18,19)20/h4-7,12H,3,8H2,1-2H3,(H,21,22)
InChIKeyUZLSROVWWNPFND-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
Ethyl 3-[(2-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 4310629
3-(3-Methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
2,2,3,3-Tetrafluoropropyl 4-(benzylamino)-4-oxobutanoate
CID 2245385
3-Phenyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 3094367
Ethyl (3S)-3-(4,4-difluorocyclohexane-1-carboxamido)-3-phenylpropanoate
CID 20609968
(S)-3-Acetylamino-2,2-difluoro-4-phenyl-butyric acid methyl ester
CID 10061732
Ethyl 3-(4-fluorophenyl)-3-(octylamino)propanoate
CID 16078853
(S)-3-Acetylamino-2-fluoro-4-phenyl-butyric acid methyl ester
CID 44298715
(R)-2-Acetylamino-3-(4-aminomethyl-phenyl)-propionic acid methyl ester
CID 44386640

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate (CID 154721078) is ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate is CCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is UZLSROVWWNPFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5NO3/c1-3-24-13(23)14(16,17)8-12(21-9(2)22)10-4-6-11(7-5-10)15(18,19)20/h4-7,12H,3,8H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate?
ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 353.29 g/mol, XLogP of 3.47, 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-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 154721078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).