4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid

C10H18F3NO3 — CID 81067677

IUPAC4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
SMILESCC(C)OCCN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(2)17-5-4-14(3)8(6-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyVPYUIZNDIAQIBX-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.75
Rot. Bonds7

About 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid (PubChem CID 81067677) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
PubChem CID81067677
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
SMILESCC(C)OCCN(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(2)17-5-4-14(3)8(6-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyVPYUIZNDIAQIBX-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid (CID 81067677) is 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid is CC(C)OCCN(C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid?
The InChIKey is VPYUIZNDIAQIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-7(2)17-5-4-14(3)8(6-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.75, 7 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-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid is sourced from PubChem (CID 81067677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).