4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane

C9H16F3NO2S — CID 91434914

IUPAC4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane
SMILESCC1(C(F)(F)F)CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H16F3NO2S/c1-8(9(10,11)12)4-3-6-13(7-5-8)16(2,14)15/h3-7H2,1-2H3
InChIKeyQZKAMPNJOMUHAH-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.00
Rot. Bonds1

About 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane

4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane (PubChem CID 91434914) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane.

Molecular Properties

Compound Name4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane
PubChem CID91434914
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane
SMILESCC1(C(F)(F)F)CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H16F3NO2S/c1-8(9(10,11)12)4-3-6-13(7-5-8)16(2,14)15/h3-7H2,1-2H3
InChIKeyQZKAMPNJOMUHAH-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane?
The IUPAC name of 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane (CID 91434914) is 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane.
What is the SMILES notation for 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane?
The canonical SMILES for 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane is CC1(C(F)(F)F)CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane?
The InChIKey is QZKAMPNJOMUHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-8(9(10,11)12)4-3-6-13(7-5-8)16(2,14)15/h3-7H2,1-2H3.
What are the key properties of 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane?
4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane has a molecular weight of 259.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane is sourced from PubChem (CID 91434914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).