N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine

C12H20F3NS — CID 116617905

IUPACN-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine
SMILESCCNCC1(CCSC(F)(F)F)CC2CC2C1
InChIInChI=1S/C12H20F3NS/c1-2-16-8-11(3-4-17-12(13,14)15)6-9-5-10(9)7-11/h9-10,16H,2-8H2,1H3
InChIKeyRXVWFMKEWBJMNB-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.66
Rot. Bonds6

About N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine

N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine (PubChem CID 116617905) has the molecular formula C12H20F3NS and a molecular weight of 267.36 g/mol. Its IUPAC name is N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine
PubChem CID116617905
Molecular FormulaC12H20F3NS
Molecular Weight267.36 g/mol
Exact Mass267.13
IUPAC NameN-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine
SMILESCCNCC1(CCSC(F)(F)F)CC2CC2C1
InChIInChI=1S/C12H20F3NS/c1-2-16-8-11(3-4-17-12(13,14)15)6-9-5-10(9)7-11/h9-10,16H,2-8H2,1H3
InChIKeyRXVWFMKEWBJMNB-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine (CID 116617905) is N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine is CCNCC1(CCSC(F)(F)F)CC2CC2C1.
What is the InChIKey of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
The InChIKey is RXVWFMKEWBJMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NS/c1-2-16-8-11(3-4-17-12(13,14)15)6-9-5-10(9)7-11/h9-10,16H,2-8H2,1H3.
What are the key properties of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine?
N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine has a molecular weight of 267.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]ethanamine is sourced from PubChem (CID 116617905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).