3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

C7H12F3NO2 — CID 60891395

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(3-6(12)13)11(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFETFFVRXARURDK-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.34
Rot. Bonds4

About 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid

3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 60891395) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID60891395
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(3-6(12)13)11(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFETFFVRXARURDK-UHFFFAOYSA-N
XLogP1.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Dimethylamino)butanoic acid
CID 21935982
(3R)-3-(dimethylamino)butanoic acid
CID 22803722
3-(Dimethylamino)-2,2-difluoropropanoic acid hydrochloride
CID 155821089
(3S)-3-(dimethylamino)butanoic acid hydrochloride
CID 167732482
3-(Isopropyl(methyl)amino)propanoic acid
CID 17770037
4,4,4-Trifluoro-3-(methylamino)butanoic acid
CID 58790238
4,4,4-Trifluoro-3-(propan-2-ylamino)butanoic acid
CID 58866302
3-[Methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60892343
1-(1,1,1-Trifluoropropan-2-yl)azetidine-3-carboxylic acid
CID 67322346
3-(Dimethylamino)-2,2-difluoropropanoic acid
CID 84649708
Methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate
CID 123470006
4,4,4-Trifluoro-3-(propylamino)butanoic acid
CID 143432701

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 60891395) is 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is CC(CC(=O)O)N(C)CC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is FETFFVRXARURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-5(3-6(12)13)11(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid?
3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 199.17 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 60891395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).