ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate

C9H18FNO2 — CID 83855266

IUPACethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate
SMILESCCOC(=O)C(F)(CN)C(C)(C)C
InChIInChI=1S/C9H18FNO2/c1-5-13-7(12)9(10,6-11)8(2,3)4/h5-6,11H2,1-4H3
InChIKeyFPTVKNYLPJPFMM-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.26
Rot. Bonds3

About ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate

ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate (PubChem CID 83855266) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate
PubChem CID83855266
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Nameethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate
SMILESCCOC(=O)C(F)(CN)C(C)(C)C
InChIInChI=1S/C9H18FNO2/c1-5-13-7(12)9(10,6-11)8(2,3)4/h5-6,11H2,1-4H3
InChIKeyFPTVKNYLPJPFMM-UHFFFAOYSA-N
XLogP1.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.26
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-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate (CID 83855266) is ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate is CCOC(=O)C(F)(CN)C(C)(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate?
The InChIKey is FPTVKNYLPJPFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-5-13-7(12)9(10,6-11)8(2,3)4/h5-6,11H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate?
ethyl 2-(aminomethyl)-2-fluoro-3,3-dimethylbutanoate has a molecular weight of 191.25 g/mol, XLogP of 1.26, 3 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-3,3-dimethylbutanoate is sourced from PubChem (CID 83855266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).