N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine

C13H22F3NO — CID 62723555

IUPACN-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESCNCC1(CCOCC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C13H22F3NO/c1-17-8-12(4-5-18-9-13(14,15)16)7-10-2-3-11(12)6-10/h10-11,17H,2-9H2,1H3
InChIKeyCXEDIUOJSKNGEB-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.98
Rot. Bonds6

About N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine

N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine (PubChem CID 62723555) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine
PubChem CID62723555
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC NameN-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESCNCC1(CCOCC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C13H22F3NO/c1-17-8-12(4-5-18-9-13(14,15)16)7-10-2-3-11(12)6-10/h10-11,17H,2-9H2,1H3
InChIKeyCXEDIUOJSKNGEB-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The IUPAC name of N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine (CID 62723555) is N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The canonical SMILES for N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine is CNCC1(CCOCC(F)(F)F)CC2CCC1C2.
What is the InChIKey of N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The InChIKey is CXEDIUOJSKNGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-17-8-12(4-5-18-9-13(14,15)16)7-10-2-3-11(12)6-10/h10-11,17H,2-9H2,1H3.
What are the key properties of N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine has a molecular weight of 265.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine is sourced from PubChem (CID 62723555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).