methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate

C8H16FNO2 — CID 105436910

IUPACmethyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate
SMILESCCCC(CN)(CF)C(=O)OC
InChIInChI=1S/C8H16FNO2/c1-3-4-8(5-9,6-10)7(11)12-2/h3-6,10H2,1-2H3
InChIKeyQLJGHEVOAFTNGH-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.87
Rot. Bonds5

About methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate

methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate (PubChem CID 105436910) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate
PubChem CID105436910
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Namemethyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate
SMILESCCCC(CN)(CF)C(=O)OC
InChIInChI=1S/C8H16FNO2/c1-3-4-8(5-9,6-10)7(11)12-2/h3-6,10H2,1-2H3
InChIKeyQLJGHEVOAFTNGH-UHFFFAOYSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate (CID 105436910) is methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate is CCCC(CN)(CF)C(=O)OC.
What is the InChIKey of methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate?
The InChIKey is QLJGHEVOAFTNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-3-4-8(5-9,6-10)7(11)12-2/h3-6,10H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate?
methyl 2-(aminomethyl)-2-(fluoromethyl)pentanoate has a molecular weight of 177.22 g/mol, XLogP of 0.87, 5 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)pentanoate is sourced from PubChem (CID 105436910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).