N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

C11H18F3NS — CID 104693929

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCC1CC2CCC1C2
InChIInChI=1S/C11H18F3NS/c12-11(13,14)16-4-3-15-7-10-6-8-1-2-9(10)5-8/h8-10,15H,1-7H2
InChIKeyIVXPKXBIWVCXFO-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.27
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 104693929) has the molecular formula C11H18F3NS and a molecular weight of 253.33 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID104693929
Molecular FormulaC11H18F3NS
Molecular Weight253.33 g/mol
Exact Mass253.11
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCC1CC2CCC1C2
InChIInChI=1S/C11H18F3NS/c12-11(13,14)16-4-3-15-7-10-6-8-1-2-9(10)5-8/h8-10,15H,1-7H2
InChIKeyIVXPKXBIWVCXFO-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol
CID 129374501
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 112589102
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloropentan-1-amine
CID 107319933
1-(2-bicyclo[2.2.1]heptanylmethylamino)pentan-3-ol
CID 104694066
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfonylethanamine
CID 63683685
N-(2-bicyclo[2.2.1]heptanylmethyl)-N'-(2-methylpropyl)propane-1,3-diamine
CID 113410499
N-(2-bicyclo[2.2.1]heptanylmethyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79554173
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-piperidin-1-ylethanamine
CID 79554930
1-(2-bicyclo[2.2.1]heptanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 63688120
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 104693936
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
CID 88533788
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (CID 104693929) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is IVXPKXBIWVCXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NS/c12-11(13,14)16-4-3-15-7-10-6-8-1-2-9(10)5-8/h8-10,15H,1-7H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 253.33 g/mol, XLogP of 3.27, 5 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]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 104693929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).