N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine

C13H18F3NOS — CID 116614952

IUPACN-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCSC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-10(2)17-9-11-3-5-12(6-4-11)18-7-8-19-13(14,15)16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyBRZZQVGBHUSPIO-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.82
Rot. Bonds7

About N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine

N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 116614952) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID116614952
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC NameN-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCSC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-10(2)17-9-11-3-5-12(6-4-11)18-7-8-19-13(14,15)16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyBRZZQVGBHUSPIO-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.82
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-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine
CID 116615138
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116614951
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 82007237
1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
CID 116615978
N-[[4-[2-[methyl(2-methylsulfanylethyl)amino]ethoxy]phenyl]methyl]propan-2-amine
CID 115987764
N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116615190
N-[[4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106721971
N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827685
N,2-dimethyl-N-[2-[4-[(propan-2-ylamino)methyl]phenoxy]ethyl]butan-2-amine
CID 63966983
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine (CID 116614952) is N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCCSC(F)(F)F)cc1.
What is the InChIKey of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is BRZZQVGBHUSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-10(2)17-9-11-3-5-12(6-4-11)18-7-8-19-13(14,15)16/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 293.35 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 116614952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).