N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine

C13H18F3NOS — CID 116614951

IUPACN-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCSC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-2-7-17-10-11-3-5-12(6-4-11)18-8-9-19-13(14,15)16/h3-6,17H,2,7-10H2,1H3
InChIKeySLNCEGBTHGOZTD-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.82
Rot. Bonds8

About N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine

N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 116614951) 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-1-amine.

Molecular Properties

Compound NameN-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID116614951
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC NameN-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCSC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-2-7-17-10-11-3-5-12(6-4-11)18-8-9-19-13(14,15)16/h3-6,17H,2,7-10H2,1H3
InChIKeySLNCEGBTHGOZTD-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614952
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 55173586
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
CID 116615978
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
N-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]propan-1-amine
CID 62452923
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine (CID 116614951) is N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCSC(F)(F)F)cc1.
What is the InChIKey of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is SLNCEGBTHGOZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-2-7-17-10-11-3-5-12(6-4-11)18-8-9-19-13(14,15)16/h3-6,17H,2,7-10H2,1H3.
What are the key properties of N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 293.35 g/mol, XLogP of 3.82, 8 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-1-amine is sourced from PubChem (CID 116614951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).