2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid

C12H22F3NO2 — CID 152731235

IUPAC2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid
SMILESCC(C)C(NCCC(C)(C)C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-8(2)11(9(17)18,12(13,14)15)16-7-6-10(3,4)5/h8,16H,6-7H2,1-5H3,(H,17,18)
InChIKeyZXRBGPIAIXOZBL-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.05
Rot. Bonds5

About 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid

2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid (PubChem CID 152731235) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid
PubChem CID152731235
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid
SMILESCC(C)C(NCCC(C)(C)C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-8(2)11(9(17)18,12(13,14)15)16-7-6-10(3,4)5/h8,16H,6-7H2,1-5H3,(H,17,18)
InChIKeyZXRBGPIAIXOZBL-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 61325174
Methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate
CID 87269651
3-Methyl-2-(1,2,2-trifluoroethylamino)butanoic acid
CID 88040046
(2S)-3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoic acid
CID 88040047
(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 118624256
2-[(4,4,4-Trifluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 121906779
2-[[(2S,3S)-1,1,1-trifluoro-3,4-dimethylpentan-2-yl]amino]propanoic acid
CID 122577410
2-(2,2-Difluoropentan-3-ylamino)-4-methylpentanoic acid
CID 143876306
3,3-Dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid
CID 167481691
2-[[(1R)-3,3-difluorocyclopentyl]amino]-2-methylbutanoic acid
CID 174608451
2-[(4,4-Difluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 176260689
[(1S)-1-carboxy-2-methylpropyl]-propylazanium;2,2,2-trifluoroacetate
CID 10516372

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid (CID 152731235) is 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid is CC(C)C(NCCC(C)(C)C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid?
The InChIKey is ZXRBGPIAIXOZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-8(2)11(9(17)18,12(13,14)15)16-7-6-10(3,4)5/h8,16H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid?
2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid has a molecular weight of 269.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylamino)-3-methyl-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 152731235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).