N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine

C14H19F4NOS — CID 116615228

IUPACN-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)cc(OCCSC(F)(F)F)c1
InChIInChI=1S/C14H19F4NOS/c1-10(2)8-19-9-11-5-12(15)7-13(6-11)20-3-4-21-14(16,17)18/h5-7,10,19H,3-4,8-9H2,1-2H3
InChIKeyJUDJPFBDLUIVGR-UHFFFAOYSA-N
MW325.37 g/mol
LogP4.20
Rot. Bonds8

About N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 116615228) has the molecular formula C14H19F4NOS and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID116615228
Molecular FormulaC14H19F4NOS
Molecular Weight325.37 g/mol
Exact Mass325.11
IUPAC NameN-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)cc(OCCSC(F)(F)F)c1
InChIInChI=1S/C14H19F4NOS/c1-10(2)8-19-9-11-5-12(15)7-13(6-11)20-3-4-21-14(16,17)18/h5-7,10,19H,3-4,8-9H2,1-2H3
InChIKeyJUDJPFBDLUIVGR-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.20
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-fluoro-5-hept-6-enoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107006338
N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
5-(3,5-difluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62784161
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
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116614951
2-methyl-N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64552907
N-[[4-(2-ethylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473373
3-[3-(ethylaminomethyl)-5-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 114524943
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722559
1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 107716449

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine (CID 116615228) is N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(F)cc(OCCSC(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is JUDJPFBDLUIVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NOS/c1-10(2)8-19-9-11-5-12(15)7-13(6-11)20-3-4-21-14(16,17)18/h5-7,10,19H,3-4,8-9H2,1-2H3.
What are the key properties of N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 325.37 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 116615228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).