[3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite

C15H12F5NOS — CID 166671697

IUPAC[3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite
SMILESNCc1cc(SF)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F5NOS/c16-13-3-1-9(5-12(13)15(17,18)19)8-22-14-4-2-11(23-20)6-10(14)7-21/h1-6H,7-8,21H2
InChIKeyNZSWEBIFTMBJLS-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.86
Rot. Bonds5

About [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite

[3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite (PubChem CID 166671697) has the molecular formula C15H12F5NOS and a molecular weight of 349.32 g/mol. Its IUPAC name is [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite
PubChem CID166671697
Molecular FormulaC15H12F5NOS
Molecular Weight349.32 g/mol
Exact Mass349.06
IUPAC Name[3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite
SMILESNCc1cc(SF)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F5NOS/c16-13-3-1-9(5-12(13)15(17,18)19)8-22-14-4-2-11(23-20)6-10(14)7-21/h1-6H,7-8,21H2
InChIKeyNZSWEBIFTMBJLS-UHFFFAOYSA-N
XLogP4.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite?
The IUPAC name of [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite (CID 166671697) is [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite.
What is the SMILES notation for [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite?
The canonical SMILES for [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite is NCc1cc(SF)ccc1OCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite?
The InChIKey is NZSWEBIFTMBJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NOS/c16-13-3-1-9(5-12(13)15(17,18)19)8-22-14-4-2-11(23-20)6-10(14)7-21/h1-6H,7-8,21H2.
What are the key properties of [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite?
[3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite has a molecular weight of 349.32 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite is sourced from PubChem (CID 166671697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).