3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid

C7H12F3NO2 — CID 43468280

IUPAC3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCC(C)C(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2/c1-4(2)5(6(12)13)11-3-7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyYBRYPNRAJJRLFW-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.25
Rot. Bonds4

About 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid

3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 43468280) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID43468280
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCC(C)C(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2/c1-4(2)5(6(12)13)11-3-7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyYBRYPNRAJJRLFW-UHFFFAOYSA-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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Related Compounds

N-Acetyl-L-valine
CID 66789
N-acetyl-D-valine
CID 76475
N-Methyl-L-valine
CID 444080
N-Acetylvaline
CID 227752
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
3-Methyl-2-(trifluoroacetamido)butanoic acid
CID 303591
N-Methylvaline
CID 4378
2-Hydroxyethylvaline
CID 107912
N-Methyl-D-valine
CID 6951143
N-Ethyl-L-valine
CID 10729971
L-Valine, 4,4,4-trifluoro-, (S)-
CID 193509
4,4,4-Trifluorovaline
CID 259831

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid (CID 43468280) is 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid is CC(C)C(NCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is YBRYPNRAJJRLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-4(2)5(6(12)13)11-3-7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
3-methyl-2-(2,2,2-trifluoroethylamino)butanoic 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 3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 43468280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).