ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate

C17H26FNO2 — CID 106490514

IUPACethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate
SMILESCCOC(=O)C(CN)(CCC(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H26FNO2/c1-5-21-15(20)17(12-19,11-10-16(2,3)4)13-8-6-7-9-14(13)18/h6-9H,5,10-12,19H2,1-4H3
InChIKeyCUNBGGUNGARRRI-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.41
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate

ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate (PubChem CID 106490514) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate
PubChem CID106490514
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Nameethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate
SMILESCCOC(=O)C(CN)(CCC(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H26FNO2/c1-5-21-15(20)17(12-19,11-10-16(2,3)4)13-8-6-7-9-14(13)18/h6-9H,5,10-12,19H2,1-4H3
InChIKeyCUNBGGUNGARRRI-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-6-hydroxyhexanoate
CID 106490555
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
CID 106490548
2-(aminomethyl)-2-(2-fluorophenyl)-4-methoxybutanoic acid
CID 106490625
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
2-(aminomethyl)-2-(2-fluorophenyl)-4-phenylbutanoic acid
CID 106490661
ethyl 2-(2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 55063479
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
CID 161434972
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate (CID 106490514) is ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate is CCOC(=O)C(CN)(CCC(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate?
The InChIKey is CUNBGGUNGARRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-5-21-15(20)17(12-19,11-10-16(2,3)4)13-8-6-7-9-14(13)18/h6-9H,5,10-12,19H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate?
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate has a molecular weight of 295.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-5,5-dimethylhexanoate is sourced from PubChem (CID 106490514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).