2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H16F3NO2 — CID 79257682

IUPAC2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)3-4-13(5-8(14)15)6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyLDHMYXIGTBKROZ-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.98
Rot. Bonds6

About 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257682) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257682
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)3-4-13(5-8(14)15)6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyLDHMYXIGTBKROZ-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257682) is 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)CCN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LDHMYXIGTBKROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7(2)3-4-13(5-8(14)15)6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 227.23 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbutyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).