N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine

C13H26F3NO3S — CID 163278184

IUPACN-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine
SMILESCCCCOSNC(CCOCCOC)CCC(F)(F)F
InChIInChI=1S/C13H26F3NO3S/c1-3-4-8-20-21-17-12(5-7-13(14,15)16)6-9-19-11-10-18-2/h12,17H,3-11H2,1-2H3
InChIKeyCLZSOGRYNYCURZ-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.72
Rot. Bonds14

About N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine

N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine (PubChem CID 163278184) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine.

Molecular Properties

Compound NameN-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine
PubChem CID163278184
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC NameN-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine
SMILESCCCCOSNC(CCOCCOC)CCC(F)(F)F
InChIInChI=1S/C13H26F3NO3S/c1-3-4-8-20-21-17-12(5-7-13(14,15)16)6-9-19-11-10-18-2/h12,17H,3-11H2,1-2H3
InChIKeyCLZSOGRYNYCURZ-UHFFFAOYSA-N
XLogP3.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine?
The IUPAC name of N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine (CID 163278184) is N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine.
What is the SMILES notation for N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine?
The canonical SMILES for N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine is CCCCOSNC(CCOCCOC)CCC(F)(F)F.
What is the InChIKey of N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine?
The InChIKey is CLZSOGRYNYCURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO3S/c1-3-4-8-20-21-17-12(5-7-13(14,15)16)6-9-19-11-10-18-2/h12,17H,3-11H2,1-2H3.
What are the key properties of N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine?
N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine has a molecular weight of 333.42 g/mol, XLogP of 3.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxysulfanyl-6,6,6-trifluoro-1-(2-methoxyethoxy)hexan-3-amine is sourced from PubChem (CID 163278184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).