6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine

C9H18F3NO2S — CID 104992780

IUPAC6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine
SMILESCNC(CCC(F)(F)F)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18F3NO2S/c1-8(2,16(4,14)15)7(13-3)5-6-9(10,11)12/h7,13H,5-6H2,1-4H3
InChIKeyDVOMVOBZZUQICG-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.74
Rot. Bonds5

About 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine

6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine (PubChem CID 104992780) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine.

Molecular Properties

Compound Name6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine
PubChem CID104992780
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine
SMILESCNC(CCC(F)(F)F)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18F3NO2S/c1-8(2,16(4,14)15)7(13-3)5-6-9(10,11)12/h7,13H,5-6H2,1-4H3
InChIKeyDVOMVOBZZUQICG-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine?
The IUPAC name of 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine (CID 104992780) is 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine.
What is the SMILES notation for 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine?
The canonical SMILES for 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine is CNC(CCC(F)(F)F)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine?
The InChIKey is DVOMVOBZZUQICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(2,16(4,14)15)7(13-3)5-6-9(10,11)12/h7,13H,5-6H2,1-4H3.
What are the key properties of 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine?
6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine has a molecular weight of 261.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-N,2-dimethyl-2-methylsulfonylhexan-3-amine is sourced from PubChem (CID 104992780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).