N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

C14H19F2NOS — CID 55092294

IUPACN-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1cc(F)ccc1F)C1CCCO1
InChIInChI=1S/C14H19F2NOS/c1-10(13-3-2-7-18-13)17-6-8-19-14-9-11(15)4-5-12(14)16/h4-5,9-10,13,17H,2-3,6-8H2,1H3
InChIKeyMAAMXBKKRQQOQP-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 55092294) has the molecular formula C14H19F2NOS and a molecular weight of 287.37 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
PubChem CID55092294
Molecular FormulaC14H19F2NOS
Molecular Weight287.37 g/mol
Exact Mass287.12
IUPAC NameN-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1cc(F)ccc1F)C1CCCO1
InChIInChI=1S/C14H19F2NOS/c1-10(13-3-2-7-18-13)17-6-8-19-14-9-11(15)4-5-12(14)16/h4-5,9-10,13,17H,2-3,6-8H2,1H3
InChIKeyMAAMXBKKRQQOQP-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (CID 55092294) is N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is CC(NCCSc1cc(F)ccc1F)C1CCCO1.
What is the InChIKey of N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is MAAMXBKKRQQOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NOS/c1-10(13-3-2-7-18-13)17-6-8-19-14-9-11(15)4-5-12(14)16/h4-5,9-10,13,17H,2-3,6-8H2,1H3.
What are the key properties of N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 287.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 55092294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).