(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid

C7H12F3NO2 — CID 142165621

IUPAC(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
SMILESCN[C@@H](C[C@@H](C)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2/c1-4(7(8,9)10)3-5(11-2)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5+/m1/s1
InChIKeyICBNAZFJRUTFSP-UHNVWZDZSA-N
MW199.17 g/mol
LogP1.25
Rot. Bonds4

About (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid

(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid (PubChem CID 142165621) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
PubChem CID142165621
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
SMILESCN[C@@H](C[C@@H](C)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2/c1-4(7(8,9)10)3-5(11-2)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5+/m1/s1
InChIKeyICBNAZFJRUTFSP-UHNVWZDZSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid (CID 142165621) is (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid is CN[C@@H](C[C@@H](C)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
The InChIKey is ICBNAZFJRUTFSP-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-4(7(8,9)10)3-5(11-2)6(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)/t4-,5+/m1/s1.
What are the key properties of (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid?
(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid has a molecular weight of 199.17 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 142165621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).