(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid

C8H14F3NO2 — CID 118624256

IUPAC(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCC(C)(C)[C@H](NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO2/c1-7(2,3)5(6(13)14)12-4-8(9,10)11/h5,12H,4H2,1-3H3,(H,13,14)/t5-/m1/s1
InChIKeyJNLXXDJNPXAACO-RXMQYKEDSA-N
MW213.20 g/mol
LogP1.64
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid

(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 118624256) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID118624256
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCC(C)(C)[C@H](NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO2/c1-7(2,3)5(6(13)14)12-4-8(9,10)11/h5,12H,4H2,1-3H3,(H,13,14)/t5-/m1/s1
InChIKeyJNLXXDJNPXAACO-RXMQYKEDSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 61143129
3,3-Dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 60770376
Trifluoromethylvaline
CID 129710125
4,4,4-Trifluoro-2-(methylamino)butanoic acid
CID 90424280
(2S)-3,3-dimethyl-2-(methylamino)butanoic acid
CID 15640260
2-(Ethylamino)-3,3-dimethylbutanoic acid
CID 61326414
3-Methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid
CID 15239153
(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid
CID 18652719
3-Methyl-2-(trifluoromethylamino)butanoic acid
CID 20482717
(2S)-2-(2-fluoroethylamino)-3-methylbutanoic acid
CID 53855843
(2S)-3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid
CID 54084363
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3,3-dimethylbutanoic acid
CID 54348715

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid (CID 118624256) is (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid is CC(C)(C)[C@H](NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is JNLXXDJNPXAACO-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-7(2,3)5(6(13)14)12-4-8(9,10)11/h5,12H,4H2,1-3H3,(H,13,14)/t5-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 118624256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).