1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine

C17H22FNO2S — CID 71858004

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine
SMILESCS(=O)(=O)Cc1ccc(F)cc1CNCC1CC2C=CC1C2
InChIInChI=1S/C17H22FNO2S/c1-22(20,21)11-14-4-5-17(18)8-16(14)10-19-9-15-7-12-2-3-13(15)6-12/h2-5,8,12-13,15,19H,6-7,9-11H2,1H3
InChIKeyXZCFSTSOVBFAAT-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.67
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine (PubChem CID 71858004) has the molecular formula C17H22FNO2S and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine
PubChem CID71858004
Molecular FormulaC17H22FNO2S
Molecular Weight323.43 g/mol
Exact Mass323.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine
SMILESCS(=O)(=O)Cc1ccc(F)cc1CNCC1CC2C=CC1C2
InChIInChI=1S/C17H22FNO2S/c1-22(20,21)11-14-4-5-17(18)8-16(14)10-19-9-15-7-12-2-3-13(15)6-12/h2-5,8,12-13,15,19H,6-7,9-11H2,1H3
InChIKeyXZCFSTSOVBFAAT-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine (CID 71858004) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine is CS(=O)(=O)Cc1ccc(F)cc1CNCC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine?
The InChIKey is XZCFSTSOVBFAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2S/c1-22(20,21)11-14-4-5-17(18)8-16(14)10-19-9-15-7-12-2-3-13(15)6-12/h2-5,8,12-13,15,19H,6-7,9-11H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine has a molecular weight of 323.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 71858004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).