4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid

C10H16F3NO3 — CID 55148434

IUPAC4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid
SMILESCN(C1CCOCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-14(7-2-4-17-5-3-7)8(6-9(15)16)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyQCFBJJMVHYRWQR-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.50
Rot. Bonds4

About 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid (PubChem CID 55148434) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid
PubChem CID55148434
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid
SMILESCN(C1CCOCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-14(7-2-4-17-5-3-7)8(6-9(15)16)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyQCFBJJMVHYRWQR-UHFFFAOYSA-N
XLogP1.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.50
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(oxan-4-yl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid (CID 55148434) is 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid is CN(C1CCOCC1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid?
The InChIKey is QCFBJJMVHYRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-14(7-2-4-17-5-3-7)8(6-9(15)16)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.50, 4 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(oxan-4-yl)amino]butanoic acid is sourced from PubChem (CID 55148434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).