methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate

C7H12F3NO2 — CID 15685368

IUPACmethyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)C(N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-6(2,5(12)13-3)4(11)7(8,9)10/h4H,11H2,1-3H3
InChIKeyDBLJLORSZKCNLX-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.08
Rot. Bonds2

About methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate

methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate (PubChem CID 15685368) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
PubChem CID15685368
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Namemethyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)C(N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-6(2,5(12)13-3)4(11)7(8,9)10/h4H,11H2,1-3H3
InChIKeyDBLJLORSZKCNLX-UHFFFAOYSA-N
XLogP1.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.08
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-2,2-dimethylbutanoate?
The IUPAC name of methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate (CID 15685368) is methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate?
The canonical SMILES for methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate is COC(=O)C(C)(C)C(N)C(F)(F)F.
What is the InChIKey of methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate?
The InChIKey is DBLJLORSZKCNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-6(2,5(12)13-3)4(11)7(8,9)10/h4H,11H2,1-3H3.
What are the key properties of methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate?
methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate has a molecular weight of 199.17 g/mol, XLogP of 1.08, 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-2,2-dimethylbutanoate is sourced from PubChem (CID 15685368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).