methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride

C5H9ClF3NO2 — CID 90489749

IUPACmethyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride
SMILESCOC(=O)C(CN)C(F)(F)F.Cl
InChIInChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(2-9)5(6,7)8;/h3H,2,9H2,1H3;1H
InChIKeyTUHUNVYIBXXRIC-UHFFFAOYSA-N
MW207.58 g/mol
LogP0.72
Rot. Bonds2

About methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride

methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride (PubChem CID 90489749) has the molecular formula C5H9ClF3NO2 and a molecular weight of 207.58 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride
PubChem CID90489749
Molecular FormulaC5H9ClF3NO2
Molecular Weight207.58 g/mol
Exact Mass207.03
IUPAC Namemethyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride
SMILESCOC(=O)C(CN)C(F)(F)F.Cl
InChIInChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(2-9)5(6,7)8;/h3H,2,9H2,1H3;1H
InChIKeyTUHUNVYIBXXRIC-UHFFFAOYSA-N
XLogP0.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.58
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride?
The IUPAC name of methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride (CID 90489749) is methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride.
What is the SMILES notation for methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride?
The canonical SMILES for methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride is COC(=O)C(CN)C(F)(F)F.Cl.
What is the InChIKey of methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride?
The InChIKey is TUHUNVYIBXXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(2-9)5(6,7)8;/h3H,2,9H2,1H3;1H.
What are the key properties of methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride?
methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride has a molecular weight of 207.58 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3,3,3-trifluoropropanoate;hydrochloride is sourced from PubChem (CID 90489749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).