N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine

C12H17F2NOS — CID 62577811

IUPACN-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCSc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NOS/c1-9(8-16-2)15-5-6-17-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyJMTRYQLXRGVXGC-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.68
Rot. Bonds7

About N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine

N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine (PubChem CID 62577811) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine
PubChem CID62577811
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC NameN-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCSc1cc(F)ccc1F
InChIInChI=1S/C12H17F2NOS/c1-9(8-16-2)15-5-6-17-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyJMTRYQLXRGVXGC-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.68
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-methoxypropan-2-amine?
The IUPAC name of N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine (CID 62577811) is N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine?
The canonical SMILES for N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine is COCC(C)NCCSc1cc(F)ccc1F.
What is the InChIKey of N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine?
The InChIKey is JMTRYQLXRGVXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-9(8-16-2)15-5-6-17-12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine?
N-[2-(2,5-difluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine has a molecular weight of 261.34 g/mol, XLogP of 2.68, 7 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-methoxypropan-2-amine is sourced from PubChem (CID 62577811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).