2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid

C9H14F3NO3 — CID 79258792

IUPAC2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-13(5-8(14)15)7-1-3-16-4-2-7/h7H,1-6H2,(H,14,15)
InChIKeyYNKKYQFEGSDMTI-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.11
Rot. Bonds4

About 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid

2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258792) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258792
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-13(5-8(14)15)7-1-3-16-4-2-7/h7H,1-6H2,(H,14,15)
InChIKeyYNKKYQFEGSDMTI-UHFFFAOYSA-N
XLogP1.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258792) is 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YNKKYQFEGSDMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c10-9(11,12)6-13(5-8(14)15)7-1-3-16-4-2-7/h7H,1-6H2,(H,14,15).
What are the key properties of 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 241.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).