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

C9H16F3NO2 — CID 60834896

IUPAC4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)13(6-9(10,11)12)5-3-4-8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyRDCIQJVKBQQRIT-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.12
Rot. Bonds6

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

4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 60834896) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID60834896
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7(2)13(6-9(10,11)12)5-3-4-8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyRDCIQJVKBQQRIT-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium chloride
CID 70673857
Butyric acid, 4-(diethylamino)-
CID 44844
Ethyl-Dimethyl-(4-Oxidanyl-4-Oxidanylidene-Butyl)azanium
CID 51347809
4-(Dipropylamino)butanoic acid
CID 13735415
4-(Methyl(propan-2-yl)amino)butanoic acid hydrochloride
CID 165675460
3-Carboxypropyl(triethyl)azanium
CID 15278121
4-(Isopropyl(methyl)amino)butanoic acid
CID 21027685
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 87558206
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
CID 87559216
4-[Ethyl-(4,4,4-trifluoro-3-oxobutyl)amino]butanoic acid
CID 88100125
4-(3,3-Difluoropyrrolidin-1-yl)butanoic acid
CID 116991577

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 60834896) is 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)CC(F)(F)F.
What is the InChIKey of 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is RDCIQJVKBQQRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7(2)13(6-9(10,11)12)5-3-4-8(14)15/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 227.23 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 60834896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).