ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate

C14H20F2N2O2 — CID 118098709

IUPACethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate
SMILESCCOC(=O)[C@H](CC(F)F)c1ccc(N)cc1CNC
InChIInChI=1S/C14H20F2N2O2/c1-3-20-14(19)12(7-13(15)16)11-5-4-10(17)6-9(11)8-18-2/h4-6,12-13,18H,3,7-8,17H2,1-2H3/t12-/m1/s1
InChIKeyVMSYRLPWZFJTCD-GFCCVEGCSA-N
MW286.32 g/mol
LogP2.29
Rot. Bonds7

About ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate

ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate (PubChem CID 118098709) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate
PubChem CID118098709
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Nameethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate
SMILESCCOC(=O)[C@H](CC(F)F)c1ccc(N)cc1CNC
InChIInChI=1S/C14H20F2N2O2/c1-3-20-14(19)12(7-13(15)16)11-5-4-10(17)6-9(11)8-18-2/h4-6,12-13,18H,3,7-8,17H2,1-2H3/t12-/m1/s1
InChIKeyVMSYRLPWZFJTCD-GFCCVEGCSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(methylaminomethyl)aniline
CID 45078678
4-methoxy-3-(methylaminomethyl)aniline
CID 21415904
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline
CID 144758231
ethyl 2,4,4-trifluorobutanoate
CID 142778166
1-N,1-N-dimethyl-2-(methylaminomethyl)benzene-1,4-diamine
CID 141451850
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
CID 174468628
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl 2-(5-amino-2-iodophenyl)acetate
CID 134638544
ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate
CID 123801332
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate?
The IUPAC name of ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate (CID 118098709) is ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate.
What is the SMILES notation for ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate?
The canonical SMILES for ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate is CCOC(=O)[C@H](CC(F)F)c1ccc(N)cc1CNC.
What is the InChIKey of ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate?
The InChIKey is VMSYRLPWZFJTCD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-3-20-14(19)12(7-13(15)16)11-5-4-10(17)6-9(11)8-18-2/h4-6,12-13,18H,3,7-8,17H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate?
ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate has a molecular weight of 286.32 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate is sourced from PubChem (CID 118098709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).