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

C14H29F2NO3S — CID 166864311

IUPAC2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine
SMILESCSC(C)NCC(F)(F)COCCOCCOC(C)(C)C
InChIInChI=1S/C14H29F2NO3S/c1-12(21-5)17-10-14(15,16)11-19-7-6-18-8-9-20-13(2,3)4/h12,17H,6-11H2,1-5H3
InChIKeyCGDJIWYAXIYCEK-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.77
Rot. Bonds12

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

2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine (PubChem CID 166864311) has the molecular formula C14H29F2NO3S and a molecular weight of 329.45 g/mol. Its IUPAC name is 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine
PubChem CID166864311
Molecular FormulaC14H29F2NO3S
Molecular Weight329.45 g/mol
Exact Mass329.18
IUPAC Name2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine
SMILESCSC(C)NCC(F)(F)COCCOCCOC(C)(C)C
InChIInChI=1S/C14H29F2NO3S/c1-12(21-5)17-10-14(15,16)11-19-7-6-18-8-9-20-13(2,3)4/h12,17H,6-11H2,1-5H3
InChIKeyCGDJIWYAXIYCEK-UHFFFAOYSA-N
XLogP2.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
The IUPAC name of 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine (CID 166864311) is 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine is CSC(C)NCC(F)(F)COCCOCCOC(C)(C)C.
What is the InChIKey of 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
The InChIKey is CGDJIWYAXIYCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2NO3S/c1-12(21-5)17-10-14(15,16)11-19-7-6-18-8-9-20-13(2,3)4/h12,17H,6-11H2,1-5H3.
What are the key properties of 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine?
2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine has a molecular weight of 329.45 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]-N-(1-methylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 166864311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).