methyl 3-amino-4,4,4-trifluorobutanoate

C5H8F3NO2 — CID 10855938

IUPACmethyl 3-amino-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(N)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-11-4(10)2-3(9)5(6,7)8/h3H,2,9H2,1H3
InChIKeyYOBIFUUUJYCCFN-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.44
Rot. Bonds2

About methyl 3-amino-4,4,4-trifluorobutanoate

methyl 3-amino-4,4,4-trifluorobutanoate (PubChem CID 10855938) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is methyl 3-amino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4,4,4-trifluorobutanoate
PubChem CID10855938
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Namemethyl 3-amino-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(N)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-11-4(10)2-3(9)5(6,7)8/h3H,2,9H2,1H3
InChIKeyYOBIFUUUJYCCFN-UHFFFAOYSA-N
XLogP0.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,4,4-trifluorobutanoate?
The IUPAC name of methyl 3-amino-4,4,4-trifluorobutanoate (CID 10855938) is methyl 3-amino-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl 3-amino-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl 3-amino-4,4,4-trifluorobutanoate is COC(=O)CC(N)C(F)(F)F.
What is the InChIKey of methyl 3-amino-4,4,4-trifluorobutanoate?
The InChIKey is YOBIFUUUJYCCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-11-4(10)2-3(9)5(6,7)8/h3H,2,9H2,1H3.
What are the key properties of methyl 3-amino-4,4,4-trifluorobutanoate?
methyl 3-amino-4,4,4-trifluorobutanoate has a molecular weight of 171.12 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 10855938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).