3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid

C9H16F3NO2 — CID 167481691

IUPAC3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid
SMILESCC(NC(C(=O)O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-5(9(10,11)12)13-6(7(14)15)8(2,3)4/h5-6,13H,1-4H3,(H,14,15)
InChIKeyFROCGQWQYMHOPO-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.03
Rot. Bonds3

About 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid

3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid (PubChem CID 167481691) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid
PubChem CID167481691
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid
SMILESCC(NC(C(=O)O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-5(9(10,11)12)13-6(7(14)15)8(2,3)4/h5-6,13H,1-4H3,(H,14,15)
InChIKeyFROCGQWQYMHOPO-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.03
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
3-Methyl-2-(propylamino)butanoic acid
CID 16769213
4,4,4-Trifluoro-2-(methylamino)butanoic acid
CID 90424280
3-Methyl-2-(propylamino)butanoic acid hydrochloride
CID 42935486
t-Butyl valine
CID 12837673
(2S)-3,3-dimethyl-2-(methylamino)butanoic acid
CID 15640260
2-(Ethylamino)-3,3-dimethylbutanoic acid
CID 61326414
Diisopropyl iminodiacetic acid
CID 85540019
3-Methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoic acid
CID 15239153
(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid
CID 18652719

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid (CID 167481691) is 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid is CC(NC(C(=O)O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid?
The InChIKey is FROCGQWQYMHOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-5(9(10,11)12)13-6(7(14)15)8(2,3)4/h5-6,13H,1-4H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid?
3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid has a molecular weight of 227.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,1,1-trifluoropropan-2-ylamino)butanoic acid is sourced from PubChem (CID 167481691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).