[4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine

C13H16F3NO2S — CID 69120575

IUPAC[4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine
SMILESNCc1ccc(C2OCCOC2SCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)8-20-12-11(18-5-6-19-12)10-3-1-9(7-17)2-4-10/h1-4,11-12H,5-8,17H2
InChIKeyXFHCEVJTPRDSFR-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.85
Rot. Bonds4

About [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine

[4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine (PubChem CID 69120575) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine
PubChem CID69120575
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name[4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine
SMILESNCc1ccc(C2OCCOC2SCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)8-20-12-11(18-5-6-19-12)10-3-1-9(7-17)2-4-10/h1-4,11-12H,5-8,17H2
InChIKeyXFHCEVJTPRDSFR-UHFFFAOYSA-N
XLogP2.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine?
The IUPAC name of [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine (CID 69120575) is [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine is NCc1ccc(C2OCCOC2SCC(F)(F)F)cc1.
What is the InChIKey of [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine?
The InChIKey is XFHCEVJTPRDSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)8-20-12-11(18-5-6-19-12)10-3-1-9(7-17)2-4-10/h1-4,11-12H,5-8,17H2.
What are the key properties of [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine?
[4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine has a molecular weight of 307.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2,2-trifluoroethylsulfanyl)-1,4-dioxan-2-yl]phenyl]methanamine is sourced from PubChem (CID 69120575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).