1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine

C10H19F3N2O2S — CID 165487442

IUPAC1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine
SMILESCC(C)S(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O2S/c1-7(2)18(16,17)15-5-3-8(10(11,12)13)9(14)4-6-15/h7-9H,3-6,14H2,1-2H3
InChIKeyJEBHSUQNOONDIT-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.33
Rot. Bonds2

About 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine

1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine (PubChem CID 165487442) has the molecular formula C10H19F3N2O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine.

Molecular Properties

Compound Name1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine
PubChem CID165487442
Molecular FormulaC10H19F3N2O2S
Molecular Weight288.33 g/mol
Exact Mass288.11
IUPAC Name1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine
SMILESCC(C)S(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O2S/c1-7(2)18(16,17)15-5-3-8(10(11,12)13)9(14)4-6-15/h7-9H,3-6,14H2,1-2H3
InChIKeyJEBHSUQNOONDIT-UHFFFAOYSA-N
XLogP1.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The IUPAC name of 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine (CID 165487442) is 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine.
What is the SMILES notation for 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The canonical SMILES for 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine is CC(C)S(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The InChIKey is JEBHSUQNOONDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2S/c1-7(2)18(16,17)15-5-3-8(10(11,12)13)9(14)4-6-15/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine has a molecular weight of 288.33 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonyl-5-(trifluoromethyl)azepan-4-amine is sourced from PubChem (CID 165487442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).