2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine

C13H26F3NO2S — CID 138461004

IUPAC2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine
SMILESCSC(C)NCC(F)(F)COCC(F)COC(C)(C)C
InChIInChI=1S/C13H26F3NO2S/c1-10(20-5)17-8-13(15,16)9-18-6-11(14)7-19-12(2,3)4/h10-11,17H,6-9H2,1-5H3
InChIKeyFTZAEPIGMLQACO-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.09
Rot. Bonds10

About 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine

2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine (PubChem CID 138461004) has the molecular formula C13H26F3NO2S and a molecular weight of 317.42 g/mol. Its IUPAC name is 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine
PubChem CID138461004
Molecular FormulaC13H26F3NO2S
Molecular Weight317.42 g/mol
Exact Mass317.16
IUPAC Name2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine
SMILESCSC(C)NCC(F)(F)COCC(F)COC(C)(C)C
InChIInChI=1S/C13H26F3NO2S/c1-10(20-5)17-8-13(15,16)9-18-6-11(14)7-19-12(2,3)4/h10-11,17H,6-9H2,1-5H3
InChIKeyFTZAEPIGMLQACO-UHFFFAOYSA-N
XLogP3.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
The IUPAC name of 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine (CID 138461004) is 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine is CSC(C)NCC(F)(F)COCC(F)COC(C)(C)C.
What is the InChIKey of 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
The InChIKey is FTZAEPIGMLQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO2S/c1-10(20-5)17-8-13(15,16)9-18-6-11(14)7-19-12(2,3)4/h10-11,17H,6-9H2,1-5H3.
What are the key properties of 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine has a molecular weight of 317.42 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]-N-(1-methylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 138461004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).