2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine

C13H18F3NO2S — CID 162579881

IUPAC2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine
SMILESCC1(C(F)(F)F)C=CC(/C=C/CS(=O)(=O)CCN)=CC1
InChIInChI=1S/C13H18F3NO2S/c1-12(13(14,15)16)6-4-11(5-7-12)3-2-9-20(18,19)10-8-17/h2-6H,7-10,17H2,1H3/b3-2+
InChIKeyJIWHHVCXDFMWHE-NSCUHMNNSA-N
MW309.35 g/mol
LogP2.37
Rot. Bonds5

About 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine

2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine (PubChem CID 162579881) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine.

Molecular Properties

Compound Name2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine
PubChem CID162579881
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine
SMILESCC1(C(F)(F)F)C=CC(/C=C/CS(=O)(=O)CCN)=CC1
InChIInChI=1S/C13H18F3NO2S/c1-12(13(14,15)16)6-4-11(5-7-12)3-2-9-20(18,19)10-8-17/h2-6H,7-10,17H2,1H3/b3-2+
InChIKeyJIWHHVCXDFMWHE-NSCUHMNNSA-N
XLogP2.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine 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 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine?
The IUPAC name of 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine (CID 162579881) is 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine.
What is the SMILES notation for 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine?
The canonical SMILES for 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine is CC1(C(F)(F)F)C=CC(/C=C/CS(=O)(=O)CCN)=CC1.
What is the InChIKey of 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine?
The InChIKey is JIWHHVCXDFMWHE-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-12(13(14,15)16)6-4-11(5-7-12)3-2-9-20(18,19)10-8-17/h2-6H,7-10,17H2,1H3/b3-2+.
What are the key properties of 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine?
2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine has a molecular weight of 309.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyl]sulfonylethanamine is sourced from PubChem (CID 162579881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).