methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate

C6H10F3NO2 — CID 66099347

IUPACmethyl 3-(aminomethyl)-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-12-5(11)2-4(3-10)6(7,8)9/h4H,2-3,10H2,1H3
InChIKeyJKGVZTYBOLYLMD-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.69
Rot. Bonds3

About methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate

methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate (PubChem CID 66099347) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4,4,4-trifluorobutanoate
PubChem CID66099347
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Namemethyl 3-(aminomethyl)-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-12-5(11)2-4(3-10)6(7,8)9/h4H,2-3,10H2,1H3
InChIKeyJKGVZTYBOLYLMD-UHFFFAOYSA-N
XLogP0.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate?
The IUPAC name of methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate (CID 66099347) is methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate is COC(=O)CC(CN)C(F)(F)F.
What is the InChIKey of methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate?
The InChIKey is JKGVZTYBOLYLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-12-5(11)2-4(3-10)6(7,8)9/h4H,2-3,10H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate?
methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate has a molecular weight of 185.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 66099347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).