(Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine

C10H11F3N2O2S — CID 155585082

IUPAC(Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine
SMILESNC/C=C(\F)C(F)(F)S(=O)(=O)C1=CC=NCC=C1
InChIInChI=1S/C10H11F3N2O2S/c11-9(3-5-14)10(12,13)18(16,17)8-2-1-6-15-7-4-8/h1-4,7H,5-6,14H2/b9-3-
InChIKeyGVGDUTWQLGPOJW-OQFOIZHKSA-N
MW280.27 g/mol
LogP1.33
Rot. Bonds4

About (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine

(Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine (PubChem CID 155585082) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine
PubChem CID155585082
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name(Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine
SMILESNC/C=C(\F)C(F)(F)S(=O)(=O)C1=CC=NCC=C1
InChIInChI=1S/C10H11F3N2O2S/c11-9(3-5-14)10(12,13)18(16,17)8-2-1-6-15-7-4-8/h1-4,7H,5-6,14H2/b9-3-
InChIKeyGVGDUTWQLGPOJW-OQFOIZHKSA-N
XLogP1.33
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine 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 (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine (CID 155585082) is (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine is NC/C=C(\F)C(F)(F)S(=O)(=O)C1=CC=NCC=C1.
What is the InChIKey of (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine?
The InChIKey is GVGDUTWQLGPOJW-OQFOIZHKSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c11-9(3-5-14)10(12,13)18(16,17)8-2-1-6-15-7-4-8/h1-4,7H,5-6,14H2/b9-3-.
What are the key properties of (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine?
(Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine has a molecular weight of 280.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2H-azepin-5-ylsulfonyl)-3,4,4-trifluorobut-2-en-1-amine is sourced from PubChem (CID 155585082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).