N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C12H18F3NO — CID 60733441

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H18F3NO/c13-12(14,15)8-17-4-3-16-7-11-6-9-1-2-10(11)5-9/h1-2,9-11,16H,3-8H2
InChIKeyYRDBOJBKUPOSET-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.37
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 60733441) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID60733441
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H18F3NO/c13-12(14,15)8-17-4-3-16-7-11-6-9-1-2-10(11)5-9/h1-2,9-11,16H,3-8H2
InChIKeyYRDBOJBKUPOSET-UHFFFAOYSA-N
XLogP2.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 60733441) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is YRDBOJBKUPOSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c13-12(14,15)8-17-4-3-16-7-11-6-9-1-2-10(11)5-9/h1-2,9-11,16H,3-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 249.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 60733441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).