N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine

C11H14F3NOS — CID 66348029

IUPACN-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
SMILESCNCc1cccc(SCCOC(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-15-8-9-3-2-4-10(7-9)17-6-5-16-11(12,13)14/h2-4,7,15H,5-6,8H2,1H3
InChIKeyQFHRARNFWJWNSH-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.03
Rot. Bonds6

About N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine

N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine (PubChem CID 66348029) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
PubChem CID66348029
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC NameN-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
SMILESCNCc1cccc(SCCOC(F)(F)F)c1
InChIInChI=1S/C11H14F3NOS/c1-15-8-9-3-2-4-10(7-9)17-6-5-16-11(12,13)14/h2-4,7,15H,5-6,8H2,1H3
InChIKeyQFHRARNFWJWNSH-UHFFFAOYSA-N
XLogP3.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.03
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

2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
CID 66347042
1-(3-but-3-enylsulfanylphenyl)-N-methylmethanamine
CID 66347044
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
CID 112591913
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
CID 77126312
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine (CID 66348029) is N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine is CNCc1cccc(SCCOC(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine?
The InChIKey is QFHRARNFWJWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c1-15-8-9-3-2-4-10(7-9)17-6-5-16-11(12,13)14/h2-4,7,15H,5-6,8H2,1H3.
What are the key properties of N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine?
N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine has a molecular weight of 265.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 66348029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).