1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine

C9H17F3N2O2S — CID 165487441

IUPAC1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine
SMILESCCS(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O2S/c1-2-17(15,16)14-5-3-7(9(10,11)12)8(13)4-6-14/h7-8H,2-6,13H2,1H3
InChIKeyJOXUJTXLCPFZHN-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.94
Rot. Bonds2

About 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine

1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine (PubChem CID 165487441) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine
PubChem CID165487441
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine
SMILESCCS(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O2S/c1-2-17(15,16)14-5-3-7(9(10,11)12)8(13)4-6-14/h7-8H,2-6,13H2,1H3
InChIKeyJOXUJTXLCPFZHN-UHFFFAOYSA-N
XLogP0.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The IUPAC name of 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine (CID 165487441) is 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine.
What is the SMILES notation for 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The canonical SMILES for 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine is CCS(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1.
What is the InChIKey of 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The InChIKey is JOXUJTXLCPFZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-2-17(15,16)14-5-3-7(9(10,11)12)8(13)4-6-14/h7-8H,2-6,13H2,1H3.
What are the key properties of 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine has a molecular weight of 274.31 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-5-(trifluoromethyl)azepan-4-amine is sourced from PubChem (CID 165487441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).