methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride

C7H13ClF3NO2 — CID 87219513

IUPACmethyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride
SMILESCOC(=O)CCC(CN)C(F)(F)F.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-13-6(12)3-2-5(4-11)7(8,9)10;/h5H,2-4,11H2,1H3;1H
InChIKeyGKRPURFPTFWNBW-UHFFFAOYSA-N
MW235.63 g/mol
LogP1.50
Rot. Bonds4

About methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride

methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride (PubChem CID 87219513) has the molecular formula C7H13ClF3NO2 and a molecular weight of 235.63 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride
PubChem CID87219513
Molecular FormulaC7H13ClF3NO2
Molecular Weight235.63 g/mol
Exact Mass235.06
IUPAC Namemethyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride
SMILESCOC(=O)CCC(CN)C(F)(F)F.Cl
InChIInChI=1S/C7H12F3NO2.ClH/c1-13-6(12)3-2-5(4-11)7(8,9)10;/h5H,2-4,11H2,1H3;1H
InChIKeyGKRPURFPTFWNBW-UHFFFAOYSA-N
XLogP1.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride?
The IUPAC name of methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride (CID 87219513) is methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride.
What is the SMILES notation for methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride?
The canonical SMILES for methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride is COC(=O)CCC(CN)C(F)(F)F.Cl.
What is the InChIKey of methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride?
The InChIKey is GKRPURFPTFWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2.ClH/c1-13-6(12)3-2-5(4-11)7(8,9)10;/h5H,2-4,11H2,1H3;1H.
What are the key properties of methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride?
methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride has a molecular weight of 235.63 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-5,5,5-trifluoropentanoate;hydrochloride is sourced from PubChem (CID 87219513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).