N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine

C14H19F2NOS — CID 55240416

IUPACN-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(SC2CCOCC2)c(F)c1
InChIInChI=1S/C14H19F2NOS/c1-2-17-9-10-7-12(15)14(13(16)8-10)19-11-3-5-18-6-4-11/h7-8,11,17H,2-6,9H2,1H3
InChIKeyONOHDUDFDWJMRK-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.35
Rot. Bonds5

About N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 55240416) has the molecular formula C14H19F2NOS and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID55240416
Molecular FormulaC14H19F2NOS
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC NameN-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(SC2CCOCC2)c(F)c1
InChIInChI=1S/C14H19F2NOS/c1-2-17-9-10-7-12(15)14(13(16)8-10)19-11-3-5-18-6-4-11/h7-8,11,17H,2-6,9H2,1H3
InChIKeyONOHDUDFDWJMRK-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine (CID 55240416) is N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cc(F)c(SC2CCOCC2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is ONOHDUDFDWJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NOS/c1-2-17-9-10-7-12(15)14(13(16)8-10)19-11-3-5-18-6-4-11/h7-8,11,17H,2-6,9H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 287.38 g/mol, XLogP of 3.35, 5 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-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 55240416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).