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

C12H18F3NS — CID 106427071

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H18F3NS/c1-8(16-4-5-17-12(13,14)15)11-7-9-2-3-10(11)6-9/h2-3,8-11,16H,4-7H2,1H3
InChIKeyLJTJPWPIIBNHHW-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.43
Rot. Bonds5

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 106427071) has the molecular formula C12H18F3NS and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID106427071
Molecular FormulaC12H18F3NS
Molecular Weight265.34 g/mol
Exact Mass265.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C12H18F3NS/c1-8(16-4-5-17-12(13,14)15)11-7-9-2-3-10(11)6-9/h2-3,8-11,16H,4-7H2,1H3
InChIKeyLJTJPWPIIBNHHW-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.43
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'}

Analyze 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,2-trifluoroethanamine
CID 58455765
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,2-trifluoroethanamine
CID 43755081
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226032
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 103745190
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4,4,4-trifluorobutan-2-amine
CID 104854700
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 105932206
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327118
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158619
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 114169036
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,2-difluoroethanamine
CID 115405890
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115516342
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-methylsulfanylethanamine
CID 60669484

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 106427071) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is CC(NCCSC(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is LJTJPWPIIBNHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NS/c1-8(16-4-5-17-12(13,14)15)11-7-9-2-3-10(11)6-9/h2-3,8-11,16H,4-7H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 265.34 g/mol, XLogP of 3.43, 5 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-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 106427071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).