1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid

C11H18F3NO4S — CID 83068029

IUPAC1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)6-4-8-20(18,19)15-7-3-1-2-5-9(15)10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyOEQMXGMYTGMUAB-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.99
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid

1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid (PubChem CID 83068029) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid
PubChem CID83068029
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)6-4-8-20(18,19)15-7-3-1-2-5-9(15)10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyOEQMXGMYTGMUAB-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid 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 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid (CID 83068029) is 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid?
The InChIKey is OEQMXGMYTGMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c12-11(13,14)6-4-8-20(18,19)15-7-3-1-2-5-9(15)10(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid?
1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 83068029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).