4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid

C9H16F3NO3 — CID 63069019

IUPAC4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid
SMILESCOCC(C)N(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-6(5-16-3)13(2)7(4-8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHHZBCFQPNPYMDU-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.36
Rot. Bonds6

About 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid

4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid (PubChem CID 63069019) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid
PubChem CID63069019
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid
SMILESCOCC(C)N(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-6(5-16-3)13(2)7(4-8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyHHZBCFQPNPYMDU-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethylmorpholin-4-yl)-2,3,3-trifluoro-2-methylpropanoic acid
CID 129185128
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
Methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
2-Carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium
CID 158235629
methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
CID 169193993
Methyl 4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoate;hydrochloride
CID 174688025
3-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961979
3-[Cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962276
3-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962277
4-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 54962326
3-[Tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962328

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid (CID 63069019) is 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid is COCC(C)N(C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid?
The InChIKey is HHZBCFQPNPYMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-6(5-16-3)13(2)7(4-8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid?
4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid is sourced from PubChem (CID 63069019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).