3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid

C10H16F3NO3 — CID 79791599

IUPAC3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid
SMILESCC(NCC1CCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(8(15)16,10(11,12)13)14-6-7-2-4-17-5-3-7/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyKWPDWCCKONSXRQ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.41
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid (PubChem CID 79791599) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid
PubChem CID79791599
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid
SMILESCC(NCC1CCOCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(8(15)16,10(11,12)13)14-6-7-2-4-17-5-3-7/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyKWPDWCCKONSXRQ-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid (CID 79791599) is 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid is CC(NCC1CCOCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid?
The InChIKey is KWPDWCCKONSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(8(15)16,10(11,12)13)14-6-7-2-4-17-5-3-7/h7,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(oxan-4-ylmethylamino)propanoic acid is sourced from PubChem (CID 79791599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).