methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate

C6H10F3NO2 — CID 19898141

IUPACmethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
SMILESCOC(=O)CC(C)(N)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-5(10,6(7,8)9)3-4(11)12-2/h3,10H2,1-2H3
InChIKeyNZFGFUVBYXJHTE-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.83
Rot. Bonds2

About methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate

methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 19898141) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
PubChem CID19898141
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Namemethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
SMILESCOC(=O)CC(C)(N)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-5(10,6(7,8)9)3-4(11)12-2/h3,10H2,1-2H3
InChIKeyNZFGFUVBYXJHTE-UHFFFAOYSA-N
XLogP0.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.83
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-trifluoro-3-methylbutanoate?
The IUPAC name of methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate (CID 19898141) is methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate is COC(=O)CC(C)(N)C(F)(F)F.
What is the InChIKey of methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is NZFGFUVBYXJHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-5(10,6(7,8)9)3-4(11)12-2/h3,10H2,1-2H3.
What are the key properties of methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate?
methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 185.14 g/mol, XLogP of 0.83, 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-trifluoro-3-methylbutanoate is sourced from PubChem (CID 19898141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).