N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine

C14H20F3NO2S — CID 116614941

IUPACN-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCOc1ccc(OCCSC(F)(F)F)c(CNC(C)C)c1
InChIInChI=1S/C14H20F3NO2S/c1-10(2)18-9-11-8-12(19-3)4-5-13(11)20-6-7-21-14(15,16)17/h4-5,8,10,18H,6-7,9H2,1-3H3
InChIKeyVESZEVOTTGLMCO-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.83
Rot. Bonds8

About N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine

N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 116614941) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID116614941
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC NameN-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCOc1ccc(OCCSC(F)(F)F)c(CNC(C)C)c1
InChIInChI=1S/C14H20F3NO2S/c1-10(2)18-9-11-8-12(19-3)4-5-13(11)20-6-7-21-14(15,16)17/h4-5,8,10,18H,6-7,9H2,1-3H3
InChIKeyVESZEVOTTGLMCO-UHFFFAOYSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 81106019
1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine
CID 116615036
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614952
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 60878158
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65249887
N-[[2-(ethoxymethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 65364769
N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine
CID 116615138
N-[(4-methoxy-2-propoxyphenyl)methyl]propan-2-amine
CID 61267266
N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 60878155
N-[[3-chloro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116615190
N-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623243

Frequently Asked Questions

What is the IUPAC name of N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine (CID 116614941) is N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine is COc1ccc(OCCSC(F)(F)F)c(CNC(C)C)c1.
What is the InChIKey of N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is VESZEVOTTGLMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-10(2)18-9-11-8-12(19-3)4-5-13(11)20-6-7-21-14(15,16)17/h4-5,8,10,18H,6-7,9H2,1-3H3.
What are the key properties of N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine?
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 323.38 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 116614941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).