4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid

C12H22F3NO3 — CID 63075074

IUPAC4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid
SMILESCCC(CC)N(CCOC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-4-9(5-2)16(6-7-19-3)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyLKWBHQHNNFXOHE-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.53
Rot. Bonds9

About 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid

4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid (PubChem CID 63075074) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid
PubChem CID63075074
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Name4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid
SMILESCCC(CC)N(CCOC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-4-9(5-2)16(6-7-19-3)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyLKWBHQHNNFXOHE-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.53
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-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid (CID 63075074) is 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid is CCC(CC)N(CCOC)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid?
The InChIKey is LKWBHQHNNFXOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-4-9(5-2)16(6-7-19-3)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid?
4,4,4-trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid has a molecular weight of 285.31 g/mol, XLogP of 2.53, 9 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-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid is sourced from PubChem (CID 63075074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).