ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate

C11H12F3NO2 — CID 166073143

IUPACethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(CN)c1F
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)11(13,14)8-5-3-4-7(6-15)9(8)12/h3-5H,2,6,15H2,1H3
InChIKeyZHBLERWLAMQXRA-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate

ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate (PubChem CID 166073143) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate
PubChem CID166073143
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(CN)c1F
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)11(13,14)8-5-3-4-7(6-15)9(8)12/h3-5H,2,6,15H2,1H3
InChIKeyZHBLERWLAMQXRA-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073232
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
ethyl 2-(3-chloro-2-methoxyphenyl)-2,2-difluoroacetate
CID 166132530
1-[3-(aminomethyl)-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 167311067
2-(3-ethyl-2-fluorophenyl)-2,2-difluoro-N,N-dimethylacetamide
CID 166147669
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242247
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate (CID 166073143) is ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cccc(CN)c1F.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate?
The InChIKey is ZHBLERWLAMQXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-17-10(16)11(13,14)8-5-3-4-7(6-15)9(8)12/h3-5H,2,6,15H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate?
ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate has a molecular weight of 247.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate is sourced from PubChem (CID 166073143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).