1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine

C12H22F3NO2 — CID 64551705

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine
SMILESNC1(COCCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3NO2/c13-12(14,15)10-18-8-7-17-9-11(16)5-3-1-2-4-6-11/h1-10,16H2
InChIKeyXWWIOLKNCZASIW-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine

1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine (PubChem CID 64551705) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine
PubChem CID64551705
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine
SMILESNC1(COCCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3NO2/c13-12(14,15)10-18-8-7-17-9-11(16)5-3-1-2-4-6-11/h1-10,16H2
InChIKeyXWWIOLKNCZASIW-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.63
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 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine (CID 64551705) is 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine is NC1(COCCOCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine?
The InChIKey is XWWIOLKNCZASIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c13-12(14,15)10-18-8-7-17-9-11(16)5-3-1-2-4-6-11/h1-10,16H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine?
1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine has a molecular weight of 269.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]cycloheptan-1-amine is sourced from PubChem (CID 64551705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).