N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C14H24F3NS — CID 116617708

IUPACN-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCSC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C14H24F3NS/c1-2-6-18-10-13(5-7-19-14(15,16)17)9-11-3-4-12(13)8-11/h11-12,18H,2-10H2,1H3
InChIKeyZZUVDDHYISSBCD-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.44
Rot. Bonds7

About N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 116617708) has the molecular formula C14H24F3NS and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID116617708
Molecular FormulaC14H24F3NS
Molecular Weight295.41 g/mol
Exact Mass295.16
IUPAC NameN-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCSC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C14H24F3NS/c1-2-6-18-10-13(5-7-19-14(15,16)17)9-11-3-4-12(13)8-11/h11-12,18H,2-10H2,1H3
InChIKeyZZUVDDHYISSBCD-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 116617708) is N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(CCSC(F)(F)F)CC2CCC1C2.
What is the InChIKey of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is ZZUVDDHYISSBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NS/c1-2-6-18-10-13(5-7-19-14(15,16)17)9-11-3-4-12(13)8-11/h11-12,18H,2-10H2,1H3.
What are the key properties of N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 295.41 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 116617708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).