N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C13H24F3NOS — CID 103087754

IUPACN-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCSCCCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H24F3NOS/c1-19-8-3-2-7-17-11-5-4-6-12(9-11)18-10-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyFWRRIBKQPBAZCZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.61
Rot. Bonds8

About N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 103087754) has the molecular formula C13H24F3NOS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID103087754
Molecular FormulaC13H24F3NOS
Molecular Weight299.40 g/mol
Exact Mass299.15
IUPAC NameN-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCSCCCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H24F3NOS/c1-19-8-3-2-7-17-11-5-4-6-12(9-11)18-10-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyFWRRIBKQPBAZCZ-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 62951710
N'-tert-butyl-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]ethane-1,2-diamine
CID 107445272
3-methyl-N-(4-methylsulfanylbutyl)cyclohexan-1-amine
CID 115654251
3-(4-methylsulfanylbutylamino)cyclohexan-1-ol
CID 103087761
3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
CID 114125026
3-ethoxy-N-(5-methylsulfanylpentyl)cyclobutan-1-amine
CID 104926478
1-N-(3-methylsulfanylpropyl)cyclohexane-1,3-diamine
CID 79459469
N-(3-methylsulfanylpropyl)cyclohexanamine
CID 28609981
N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
CID 82789902
N-ethyl-3-(2,2,2-trifluoroethoxy)cyclopentan-1-amine
CID 79642881
4-methoxy-N-(4-methylsulfanylbutyl)cyclohexan-1-amine
CID 104530252
2-bromo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]acetamide
CID 63681193

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 103087754) is N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is CSCCCCNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is FWRRIBKQPBAZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NOS/c1-19-8-3-2-7-17-11-5-4-6-12(9-11)18-10-13(14,15)16/h11-12,17H,2-10H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 299.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 103087754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).