4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid

C9H16F3NO2 — CID 63069313

IUPAC4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid
SMILESCC(C)CN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)5-13(3)7(4-8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyBFNTWFTXCGZBCF-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.98
Rot. Bonds5

About 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid (PubChem CID 63069313) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid
PubChem CID63069313
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid
SMILESCC(C)CN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)5-13(3)7(4-8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyBFNTWFTXCGZBCF-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid (CID 63069313) is 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid is CC(C)CN(C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid?
The InChIKey is BFNTWFTXCGZBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(2)5-13(3)7(4-8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl(2-methylpropyl)amino]butanoic acid is sourced from PubChem (CID 63069313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).