1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine

C9H19F2NO3S — CID 103149027

IUPAC1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine
SMILESCS(=O)(=O)CCCC(N)CCOCC(F)F
InChIInChI=1S/C9H19F2NO3S/c1-16(13,14)6-2-3-8(12)4-5-15-7-9(10)11/h8-9H,2-7,12H2,1H3
InChIKeyUAUKZCCJKNMJSS-UHFFFAOYSA-N
MW259.32 g/mol
LogP0.81
Rot. Bonds9

About 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine

1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine (PubChem CID 103149027) has the molecular formula C9H19F2NO3S and a molecular weight of 259.32 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine
PubChem CID103149027
Molecular FormulaC9H19F2NO3S
Molecular Weight259.32 g/mol
Exact Mass259.11
IUPAC Name1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine
SMILESCS(=O)(=O)CCCC(N)CCOCC(F)F
InChIInChI=1S/C9H19F2NO3S/c1-16(13,14)6-2-3-8(12)4-5-15-7-9(10)11/h8-9H,2-7,12H2,1H3
InChIKeyUAUKZCCJKNMJSS-UHFFFAOYSA-N
XLogP0.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methylsulfonyl-1-propoxyhexan-3-amine
CID 105113081
(3S)-1-(2,2-difluoroethoxy)hexan-3-amine
CID 103151205
(3S)-1-(2,2-difluoroethoxy)pentan-3-amine
CID 103151201
6-ethoxy-1-methylsulfonylhexan-3-amine
CID 114984300
6-methylsulfonyl-1-phenoxyhexan-3-amine
CID 63192307
(2R)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103151198
1-methylsulfonyldodecan-3-amine
CID 115848423
1-methylsulfonylnonan-3-amine
CID 115848427
5-ethylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-amine
CID 103474801
2-(2,2-difluoroethoxy)ethanesulfonyl chloride
CID 75480959
(1,1-difluoro-5-methylsulfonylpentan-2-yl)hydrazine
CID 105265023
4-ethoxy-1-methylsulfonylbutan-2-amine
CID 114997362

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine (CID 103149027) is 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine is CS(=O)(=O)CCCC(N)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine?
The InChIKey is UAUKZCCJKNMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2NO3S/c1-16(13,14)6-2-3-8(12)4-5-15-7-9(10)11/h8-9H,2-7,12H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine?
1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine has a molecular weight of 259.32 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-amine is sourced from PubChem (CID 103149027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).