ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate

C20H21F2NO3 — CID 154721076

IUPACethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21F2NO3/c1-3-26-19(25)20(21,22)13-18(23-14(2)24)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,23,24)
InChIKeyICAIJFSCMGWBEE-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.12
Rot. Bonds7

About ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate

ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate (PubChem CID 154721076) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate
PubChem CID154721076
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21F2NO3/c1-3-26-19(25)20(21,22)13-18(23-14(2)24)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,23,24)
InChIKeyICAIJFSCMGWBEE-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate?
The IUPAC name of ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate (CID 154721076) is ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate?
The canonical SMILES for ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate is CCOC(=O)C(F)(F)CC(NC(C)=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate?
The InChIKey is ICAIJFSCMGWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-3-26-19(25)20(21,22)13-18(23-14(2)24)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate?
ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate has a molecular weight of 361.39 g/mol, XLogP of 4.12, 7 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-phenylphenyl)butanoate is sourced from PubChem (CID 154721076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).