2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid

C13H22F3NO3 — CID 65243037

IUPAC2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid
SMILESCN(CCOCC(F)(F)F)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H22F3NO3/c1-17(7-8-20-10-13(14,15)16)12(9-11(18)19)5-3-2-4-6-12/h2-10H2,1H3,(H,18,19)
InChIKeyHGEQPJIWXDYBNR-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.67
Rot. Bonds7

About 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid

2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid (PubChem CID 65243037) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid
PubChem CID65243037
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid
SMILESCN(CCOCC(F)(F)F)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H22F3NO3/c1-17(7-8-20-10-13(14,15)16)12(9-11(18)19)5-3-2-4-6-12/h2-10H2,1H3,(H,18,19)
InChIKeyHGEQPJIWXDYBNR-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid (CID 65243037) is 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid is CN(CCOCC(F)(F)F)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid?
The InChIKey is HGEQPJIWXDYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-17(7-8-20-10-13(14,15)16)12(9-11(18)19)5-3-2-4-6-12/h2-10H2,1H3,(H,18,19).
What are the key properties of 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid?
2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid has a molecular weight of 297.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 65243037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).