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

C13H22F3NS — CID 116617906

IUPACN-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCSC(F)(F)F)CC2CC2C1
InChIInChI=1S/C13H22F3NS/c1-9(2)17-8-12(3-4-18-13(14,15)16)6-10-5-11(10)7-12/h9-11,17H,3-8H2,1-2H3
InChIKeyIJWDVQUGSJXXQR-UHFFFAOYSA-N
MW281.39 g/mol
LogP4.04
Rot. Bonds6

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

N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine (PubChem CID 116617906) has the molecular formula C13H22F3NS and a molecular weight of 281.39 g/mol. Its IUPAC name is N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine
PubChem CID116617906
Molecular FormulaC13H22F3NS
Molecular Weight281.39 g/mol
Exact Mass281.14
IUPAC NameN-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine
SMILESCC(C)NCC1(CCSC(F)(F)F)CC2CC2C1
InChIInChI=1S/C13H22F3NS/c1-9(2)17-8-12(3-4-18-13(14,15)16)6-10-5-11(10)7-12/h9-11,17H,3-8H2,1-2H3
InChIKeyIJWDVQUGSJXXQR-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine with MolForge

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Related Compounds

3-cyclopropyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 103778131
N-(3-methylsulfanylcyclopentyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 104844757
(1S)-1-cyclohexyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891282
(1R)-1-cyclohexyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891283
N-[(1-methylsulfanylcyclopropyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 105812009
N-[(1-methylsulfanylcyclopentyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 105814414
N-[(1-methylsulfanylcyclopentyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 105814865
N-[(1-methylsulfanylcyclopentyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 105815376
N-(2-methylsulfanylcyclopentyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 105859400
N-[2-(trifluoromethylsulfanyl)ethyl]spiro[4.5]decan-8-amine
CID 106426858
2-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106426885
4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106427051

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine (CID 116617906) is N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine is CC(C)NCC1(CCSC(F)(F)F)CC2CC2C1.
What is the InChIKey of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine?
The InChIKey is IJWDVQUGSJXXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NS/c1-9(2)17-8-12(3-4-18-13(14,15)16)6-10-5-11(10)7-12/h9-11,17H,3-8H2,1-2H3.
What are the key properties of N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine?
N-[[3-[2-(trifluoromethylsulfanyl)ethyl]-3-bicyclo[3.1.0]hexanyl]methyl]propan-2-amine has a molecular weight of 281.39 g/mol, XLogP of 4.04, 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]propan-2-amine is sourced from PubChem (CID 116617906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).