1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine

C13H25F3N2O — CID 62009113

IUPAC1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCN(CCOCC(F)(F)F)C1(CN)CCCCCC1
InChIInChI=1S/C13H25F3N2O/c1-18(8-9-19-11-13(14,15)16)12(10-17)6-4-2-3-5-7-12/h2-11,17H2,1H3
InChIKeyZUNDJNJVRSEPPF-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.55
Rot. Bonds6

About 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine

1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (PubChem CID 62009113) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
PubChem CID62009113
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Name1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCN(CCOCC(F)(F)F)C1(CN)CCCCCC1
InChIInChI=1S/C13H25F3N2O/c1-18(8-9-19-11-13(14,15)16)12(10-17)6-4-2-3-5-7-12/h2-11,17H2,1H3
InChIKeyZUNDJNJVRSEPPF-UHFFFAOYSA-N
XLogP2.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.55
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-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (CID 62009113) is 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is CN(CCOCC(F)(F)F)C1(CN)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The InChIKey is ZUNDJNJVRSEPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O/c1-18(8-9-19-11-13(14,15)16)12(10-17)6-4-2-3-5-7-12/h2-11,17H2,1H3.
What are the key properties of 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine has a molecular weight of 282.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 62009113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).