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

C9H12F3NS — CID 123333492

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine
SMILESFC(F)(F)SNCC1CC2C=CC1C2
InChIInChI=1S/C9H12F3NS/c10-9(11,12)14-13-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,13H,3-5H2
InChIKeyYJBCGNTYNDDGSJ-UHFFFAOYSA-N
MW223.26 g/mol
LogP2.96
Rot. Bonds3

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine (PubChem CID 123333492) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine
PubChem CID123333492
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine
SMILESFC(F)(F)SNCC1CC2C=CC1C2
InChIInChI=1S/C9H12F3NS/c10-9(11,12)14-13-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,13H,3-5H2
InChIKeyYJBCGNTYNDDGSJ-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine (CID 123333492) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine is FC(F)(F)SNCC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine?
The InChIKey is YJBCGNTYNDDGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS/c10-9(11,12)14-13-5-8-4-6-1-2-7(8)3-6/h1-2,6-8,13H,3-5H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(trifluoromethylsulfanyl)methanamine has a molecular weight of 223.26 g/mol, XLogP of 2.96, 3 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-(trifluoromethylsulfanyl)methanamine is sourced from PubChem (CID 123333492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).