ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate

C8H16FNO2 — CID 83855187

IUPACethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate
SMILESCCOC(=O)C(F)(CN)C(C)C
InChIInChI=1S/C8H16FNO2/c1-4-12-7(11)8(9,5-10)6(2)3/h6H,4-5,10H2,1-3H3
InChIKeyIWAKTEPMFCVRHY-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.87
Rot. Bonds4

About ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate

ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate (PubChem CID 83855187) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate
PubChem CID83855187
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Nameethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate
SMILESCCOC(=O)C(F)(CN)C(C)C
InChIInChI=1S/C8H16FNO2/c1-4-12-7(11)8(9,5-10)6(2)3/h6H,4-5,10H2,1-3H3
InChIKeyIWAKTEPMFCVRHY-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate (CID 83855187) is ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate is CCOC(=O)C(F)(CN)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate?
The InChIKey is IWAKTEPMFCVRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-4-12-7(11)8(9,5-10)6(2)3/h6H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate?
ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate has a molecular weight of 177.22 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-fluoro-3-methylbutanoate is sourced from PubChem (CID 83855187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).