N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine

C15H20F3NOS — CID 116614949

IUPACN-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)cc(C)c1OCCSC(F)(F)F
InChIInChI=1S/C15H20F3NOS/c1-10-7-12(9-19-13-3-4-13)8-11(2)14(10)20-5-6-21-15(16,17)18/h7-8,13,19H,3-6,9H2,1-2H3
InChIKeyIMHZZFWKMRDIOX-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.19
Rot. Bonds7

About N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine

N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine (PubChem CID 116614949) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine
PubChem CID116614949
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC NameN-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)cc(C)c1OCCSC(F)(F)F
InChIInChI=1S/C15H20F3NOS/c1-10-7-12(9-19-13-3-4-13)8-11(2)14(10)20-5-6-21-15(16,17)18/h7-8,13,19H,3-6,9H2,1-2H3
InChIKeyIMHZZFWKMRDIOX-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.19
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-[[4-(2-methoxyethoxy)-3,5-dimethylphenyl]methyl]cyclopropanamine
CID 43276814
2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116617103
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]cyclopropanamine
CID 43276817
4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-2,2-dimethylbutanenitrile
CID 65250053
N-[[4-(cyclobutylmethoxy)-3,5-dimethylphenyl]methyl]cyclopropanamine
CID 65459145
methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
CID 60880078
1-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-3-methoxypropan-2-ol
CID 63928973
methyl 2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]acetate
CID 60880238
N-[(3,5-dimethyl-4-propan-2-yloxyphenyl)methyl]cyclopropanamine
CID 43276848
N-[[3,5-dimethyl-4-(thiophen-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60879896
2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-N-propylacetamide
CID 43276832
N-[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43276842

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine (CID 116614949) is N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine is Cc1cc(CNC2CC2)cc(C)c1OCCSC(F)(F)F.
What is the InChIKey of N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine?
The InChIKey is IMHZZFWKMRDIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-10-7-12(9-19-13-3-4-13)8-11(2)14(10)20-5-6-21-15(16,17)18/h7-8,13,19H,3-6,9H2,1-2H3.
What are the key properties of N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine?
N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine has a molecular weight of 319.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 116614949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).