1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine

C13H21F2NO — CID 114126876

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)F)C1CC2C=CC1C2
InChIInChI=1S/C13H21F2NO/c1-9(16-4-5-17-8-13(14)15)12-7-10-2-3-11(12)6-10/h2-3,9-13,16H,4-8H2,1H3
InChIKeyKEGJQFYHWTYHCO-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.46
Rot. Bonds7

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine (PubChem CID 114126876) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
PubChem CID114126876
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)F)C1CC2C=CC1C2
InChIInChI=1S/C13H21F2NO/c1-9(16-4-5-17-8-13(14)15)12-7-10-2-3-11(12)6-10/h2-3,9-13,16H,4-8H2,1H3
InChIKeyKEGJQFYHWTYHCO-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.46
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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Related Compounds

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,2-trifluoroethanamine
CID 43755081
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733441
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226032
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826425
N-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 63827136
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine
CID 103081243
3-[1-(2-Bicyclo[2.2.1]hept-5-enyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 105643449
3-[1-(2-Bicyclo[2.2.1]hept-5-enyl)ethylamino]-1,1-difluoropropan-2-ol
CID 105644253
N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 105905727
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 105932206
3-[1-(2-Bicyclo[2.2.1]hept-5-enyl)ethylamino]-2,2-difluoropropan-1-ol
CID 106172948
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327118

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine (CID 114126876) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine is CC(NCCOCC(F)F)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
The InChIKey is KEGJQFYHWTYHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO/c1-9(16-4-5-17-8-13(14)15)12-7-10-2-3-11(12)6-10/h2-3,9-13,16H,4-8H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine has a molecular weight of 245.31 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 114126876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).