N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine

C15H22FNOS — CID 55140917

IUPACN-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-3-17-11(2)12-4-5-15(14(16)10-12)19-13-6-8-18-9-7-13/h4-5,10-11,13,17H,3,6-9H2,1-2H3
InChIKeyIGGOIKGSTHCPPI-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.77
Rot. Bonds5

About N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine

N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine (PubChem CID 55140917) has the molecular formula C15H22FNOS and a molecular weight of 283.41 g/mol. Its IUPAC name is N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
PubChem CID55140917
Molecular FormulaC15H22FNOS
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC NameN-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-3-17-11(2)12-4-5-15(14(16)10-12)19-13-6-8-18-9-7-13/h4-5,10-11,13,17H,3,6-9H2,1-2H3
InChIKeyIGGOIKGSTHCPPI-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine (CID 55140917) is N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine is CCNC(C)c1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The InChIKey is IGGOIKGSTHCPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS/c1-3-17-11(2)12-4-5-15(14(16)10-12)19-13-6-8-18-9-7-13/h4-5,10-11,13,17H,3,6-9H2,1-2H3.
What are the key properties of N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine has a molecular weight of 283.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 55140917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).