2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid

C12H20F3NO3 — CID 103251676

IUPAC2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCCOC1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)10(11(17)18)8-16-6-7-19-9-4-2-1-3-5-9/h9-10,16H,1-8H2,(H,17,18)
InChIKeyFIBZUTYSINKYHI-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.19
Rot. Bonds7

About 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103251676) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103251676
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCCOC1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)10(11(17)18)8-16-6-7-19-9-4-2-1-3-5-9/h9-10,16H,1-8H2,(H,17,18)
InChIKeyFIBZUTYSINKYHI-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103251676) is 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNCCOC1CCCCC1)C(F)(F)F.
What is the InChIKey of 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is FIBZUTYSINKYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c13-12(14,15)10(11(17)18)8-16-6-7-19-9-4-2-1-3-5-9/h9-10,16H,1-8H2,(H,17,18).
What are the key properties of 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyloxyethylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103251676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).