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

C10H16F3NO3 — CID 103243527

IUPAC3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCC1CCCCO1)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)8(9(15)16)6-14-5-7-3-1-2-4-17-7/h7-8,14H,1-6H2,(H,15,16)
InChIKeyIQNUCLMRXBWFBB-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.41
Rot. Bonds5

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

3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid (PubChem CID 103243527) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid
PubChem CID103243527
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCC1CCCCO1)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)8(9(15)16)6-14-5-7-3-1-2-4-17-7/h7-8,14H,1-6H2,(H,15,16)
InChIKeyIQNUCLMRXBWFBB-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[(oxan-2-ylmethylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid (CID 103243527) is 3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid is O=C(O)C(CNCC1CCCCO1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid?
The InChIKey is IQNUCLMRXBWFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c11-10(12,13)8(9(15)16)6-14-5-7-3-1-2-4-17-7/h7-8,14H,1-6H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(oxan-2-ylmethylamino)methyl]propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.41, 5 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-[(oxan-2-ylmethylamino)methyl]propanoic acid is sourced from PubChem (CID 103243527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).