4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid

C9H13F6NO2 — CID 55146719

IUPAC4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F6NO2/c1-5(2)16(4-8(10,11)12)6(3-7(17)18)9(13,14)15/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyAEGVIMHUVXBPOZ-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.66
Rot. Bonds5

About 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid

4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 55146719) has the molecular formula C9H13F6NO2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID55146719
Molecular FormulaC9H13F6NO2
Molecular Weight281.20 g/mol
Exact Mass281.09
IUPAC Name4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F6NO2/c1-5(2)16(4-8(10,11)12)6(3-7(17)18)9(13,14)15/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyAEGVIMHUVXBPOZ-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[Methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60892343
Methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
CID 169193993
N-methyl-N-propan-2-ylpropan-2-amine;2,2,3,3,3-pentafluoropropanoic acid
CID 175215042
3-(Dimethylamino)-4,4,4-trifluorobutanoic acid
CID 46864100
3-(Azetidin-1-YL)-4,4,4-trifluorobutanoic acid
CID 46864101
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55124058
3-[Butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146327
3-[Bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146717
4,4,4-Trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid
CID 55147866
3-[Propan-2-yl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60830207
3-[Tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60833193

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 55146719) is 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is CC(C)N(CC(F)(F)F)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is AEGVIMHUVXBPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO2/c1-5(2)16(4-8(10,11)12)6(3-7(17)18)9(13,14)15/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 281.20 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 55146719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).