ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate

C14H16ClF2NO3 — CID 162415543

IUPACethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClF2NO3/c1-3-21-13(20)14(16,17)8-12(18-9(2)19)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyFQWDMWOFSKVMDA-GFCCVEGCSA-N
MW319.74 g/mol
LogP3.11
Rot. Bonds6

About ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate

ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate (PubChem CID 162415543) has the molecular formula C14H16ClF2NO3 and a molecular weight of 319.74 g/mol. Its IUPAC name is ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate
PubChem CID162415543
Molecular FormulaC14H16ClF2NO3
Molecular Weight319.74 g/mol
Exact Mass319.08
IUPAC Nameethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClF2NO3/c1-3-21-13(20)14(16,17)8-12(18-9(2)19)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyFQWDMWOFSKVMDA-GFCCVEGCSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(2-chlorophenyl)-3-[(phenylacetyl)amino]propanoate
CID 4028833
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-chlorophenyl)acetate
CID 4279960
2-((3R,11S,E)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl)-N-(4-chlorobenzyl)acetamide
CID 71451243
N-(4-chlorobenzyl)-2-((3R,11S,E)-3-cyclohexyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl)acetamide
CID 71461979
Ethyl 3-(2-chlorophenyl)-3-{[(4-fluorophenyl)acetyl]amino}propanoate
CID 4553142
Ethyl 4-{[(4-chlorobenzyl)amino]methyl}cyclohexanecarboxylate
CID 5019658
2-((3R,11S,E)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl)-N-(4-chlorobenzyl)acetamide
CID 71456578
3-(4-Chlorophenyl)-3-acetamidopropanoic acid
CID 17525403
methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate
CID 139125550
Ethyl 4-acetamido-2,2-difluoro-4-(4-phenylphenyl)butanoate
CID 154721076
Ethyl 4-acetamido-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]butanoate
CID 154721078
Ethyl 4-acetamido-2,2-difluoro-4-(4-trimethylsilylphenyl)butanoate
CID 154721079

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate?
The IUPAC name of ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate (CID 162415543) is ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate.
What is the SMILES notation for ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate?
The canonical SMILES for ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate is CCOC(=O)C(F)(F)C[C@@H](NC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate?
The InChIKey is FQWDMWOFSKVMDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16ClF2NO3/c1-3-21-13(20)14(16,17)8-12(18-9(2)19)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate?
ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate has a molecular weight of 319.74 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoate is sourced from PubChem (CID 162415543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).