1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane

C11H21F3N2O2S — CID 103372084

IUPAC1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC(C)(CN1CCNCC(C(F)(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C11H21F3N2O2S/c1-10(2,19(3,17)18)8-16-5-4-15-6-9(7-16)11(12,13)14/h9,15H,4-8H2,1-3H3
InChIKeyXUFRAZLVLDSHOH-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.89
Rot. Bonds3

About 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane

1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372084) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372084
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Name1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC(C)(CN1CCNCC(C(F)(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C11H21F3N2O2S/c1-10(2,19(3,17)18)8-16-5-4-15-6-9(7-16)11(12,13)14/h9,15H,4-8H2,1-3H3
InChIKeyXUFRAZLVLDSHOH-UHFFFAOYSA-N
XLogP0.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372084) is 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane is CC(C)(CN1CCNCC(C(F)(F)F)C1)S(C)(=O)=O.
What is the InChIKey of 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is XUFRAZLVLDSHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S/c1-10(2,19(3,17)18)8-16-5-4-15-6-9(7-16)11(12,13)14/h9,15H,4-8H2,1-3H3.
What are the key properties of 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 302.36 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).