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

C12H19F2NO — CID 103081243

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine
SMILESFC(F)COCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H19F2NO/c13-12(14)8-16-4-3-15-7-11-6-9-1-2-10(11)5-9/h1-2,9-12,15H,3-8H2
InChIKeyQPQNTMNWIHFSAN-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.07
Rot. Bonds7

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine (PubChem CID 103081243) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine
PubChem CID103081243
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine
SMILESFC(F)COCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H19F2NO/c13-12(14)8-16-4-3-15-7-11-6-9-1-2-10(11)5-9/h1-2,9-12,15H,3-8H2
InChIKeyQPQNTMNWIHFSAN-UHFFFAOYSA-N
XLogP2.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.07
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

2-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-amino]-ethanol
CID 3154449
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733441
N-(cyclohex-3-en-1-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733607
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3,3-trifluoropropan-1-amine
CID 63226603
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-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethoxy)ethanamine
CID 65803015
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,4,4-trifluorobutan-1-amine
CID 80133755
N-(cyclohex-3-en-1-ylmethyl)-2-(2,2-difluoroethoxy)ethanamine
CID 103081284
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103276798
3-(2-Bicyclo[2.2.1]hept-5-enylmethylamino)-1,1-difluoropropan-2-ol
CID 103745513
3-(2-Bicyclo[2.2.1]hept-5-enylmethylamino)-2,2-difluoropropan-1-ol
CID 104857455

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine (CID 103081243) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine is FC(F)COCCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine?
The InChIKey is QPQNTMNWIHFSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c13-12(14)8-16-4-3-15-7-11-6-9-1-2-10(11)5-9/h1-2,9-12,15H,3-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(2,2-difluoroethoxy)ethanamine has a molecular weight of 231.29 g/mol, XLogP of 2.07, 7 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-difluoroethoxy)ethanamine is sourced from PubChem (CID 103081243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).