methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate

C8H16FNO2 — CID 105436914

IUPACmethyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate
SMILESCOC(=O)C(CN)(CF)C(C)C
InChIInChI=1S/C8H16FNO2/c1-6(2)8(4-9,5-10)7(11)12-3/h6H,4-5,10H2,1-3H3
InChIKeyZETDNEWVKFHNNN-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate

methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate (PubChem CID 105436914) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate
PubChem CID105436914
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Namemethyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate
SMILESCOC(=O)C(CN)(CF)C(C)C
InChIInChI=1S/C8H16FNO2/c1-6(2)8(4-9,5-10)7(11)12-3/h6H,4-5,10H2,1-3H3
InChIKeyZETDNEWVKFHNNN-UHFFFAOYSA-N
XLogP0.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate (CID 105436914) is methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate is COC(=O)C(CN)(CF)C(C)C.
What is the InChIKey of methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate?
The InChIKey is ZETDNEWVKFHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-6(2)8(4-9,5-10)7(11)12-3/h6H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate?
methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate has a molecular weight of 177.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(fluoromethyl)-3-methylbutanoate is sourced from PubChem (CID 105436914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).