N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine

C13H16F5NOS — CID 116615145

IUPACN-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCSC(F)(F)F)c(F)c1
InChIInChI=1S/C13H16F5NOS/c1-2-3-19-8-9-6-10(14)12(11(15)7-9)20-4-5-21-13(16,17)18/h6-7,19H,2-5,8H2,1H3
InChIKeySYARCMSXQGVRHZ-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.10
Rot. Bonds8

About N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 116615145) has the molecular formula C13H16F5NOS and a molecular weight of 329.33 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID116615145
Molecular FormulaC13H16F5NOS
Molecular Weight329.33 g/mol
Exact Mass329.09
IUPAC NameN-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCSC(F)(F)F)c(F)c1
InChIInChI=1S/C13H16F5NOS/c1-2-3-19-8-9-6-10(14)12(11(15)7-9)20-4-5-21-13(16,17)18/h6-7,19H,2-5,8H2,1H3
InChIKeySYARCMSXQGVRHZ-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.10
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-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116614951
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859
methyl 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propanoate
CID 79892021
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 79882732
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114492193
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine (CID 116615145) is N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(OCCSC(F)(F)F)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is SYARCMSXQGVRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NOS/c1-2-3-19-8-9-6-10(14)12(11(15)7-9)20-4-5-21-13(16,17)18/h6-7,19H,2-5,8H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 329.33 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 116615145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).