ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate

C14H19F2NO2 — CID 106487028

IUPACethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
SMILESCCOC(=O)C(C)(CN)CC(F)(F)c1ccccc1
InChIInChI=1S/C14H19F2NO2/c1-3-19-12(18)13(2,10-17)9-14(15,16)11-7-5-4-6-8-11/h4-8H,3,9-10,17H2,1-2H3
InChIKeyMSOGZZAPAGVFAZ-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.70
Rot. Bonds6

About ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate

ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate (PubChem CID 106487028) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
PubChem CID106487028
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
SMILESCCOC(=O)C(C)(CN)CC(F)(F)c1ccccc1
InChIInChI=1S/C14H19F2NO2/c1-3-19-12(18)13(2,10-17)9-14(15,16)11-7-5-4-6-8-11/h4-8H,3,9-10,17H2,1-2H3
InChIKeyMSOGZZAPAGVFAZ-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 174452427
ethyl (2S)-2-amino-2-phenylpropanoate
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CID 174398683
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl 2-hydroxy-2-(2-hydroxyethoxy)-2-phenylacetate
CID 68744175
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 5,5-difluoro-5-phenylpentanoate
CID 132538459
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate (CID 106487028) is ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate is CCOC(=O)C(C)(CN)CC(F)(F)c1ccccc1.
What is the InChIKey of ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate?
The InChIKey is MSOGZZAPAGVFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-3-19-12(18)13(2,10-17)9-14(15,16)11-7-5-4-6-8-11/h4-8H,3,9-10,17H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate?
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate has a molecular weight of 271.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate is sourced from PubChem (CID 106487028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).