1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine

C9H15F6NO2S — CID 103311774

IUPAC1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine
SMILESCNC(CCCS(C)(=O)=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15F6NO2S/c1-16-6(4-3-5-19(2,17)18)7(8(10,11)12)9(13,14)15/h6-7,16H,3-5H2,1-2H3
InChIKeyRQXGWLZUVXQDLL-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.14
Rot. Bonds6

About 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine

1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine (PubChem CID 103311774) has the molecular formula C9H15F6NO2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine
PubChem CID103311774
Molecular FormulaC9H15F6NO2S
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine
SMILESCNC(CCCS(C)(=O)=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15F6NO2S/c1-16-6(4-3-5-19(2,17)18)7(8(10,11)12)9(13,14)15/h6-7,16H,3-5H2,1-2H3
InChIKeyRQXGWLZUVXQDLL-UHFFFAOYSA-N
XLogP2.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine?
The IUPAC name of 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine (CID 103311774) is 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine is CNC(CCCS(C)(=O)=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine?
The InChIKey is RQXGWLZUVXQDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F6NO2S/c1-16-6(4-3-5-19(2,17)18)7(8(10,11)12)9(13,14)15/h6-7,16H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine?
1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine has a molecular weight of 315.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-6-methylsulfonyl-2-(trifluoromethyl)hexan-3-amine is sourced from PubChem (CID 103311774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).