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JIWHHVCXDFMWHE-NSCUHMNNSA-N

C13H18F3NO2S — CID 162579881

Data last refreshed: (MolForge compound catalog, from PubChem)

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 JIWHHVCXDFMWHE-NSCUHMNNSA-N

JIWHHVCXDFMWHE-NSCUHMNNSA-N (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 NameJIWHHVCXDFMWHE-NSCUHMNNSA-N
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

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Frequently Asked Questions

What is the IUPAC name of JIWHHVCXDFMWHE-NSCUHMNNSA-N?
The IUPAC name of JIWHHVCXDFMWHE-NSCUHMNNSA-N (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 JIWHHVCXDFMWHE-NSCUHMNNSA-N?
The canonical SMILES for JIWHHVCXDFMWHE-NSCUHMNNSA-N is CC1(C(F)(F)F)C=CC(/C=C/CS(=O)(=O)CCN)=CC1.
What is the InChIKey of JIWHHVCXDFMWHE-NSCUHMNNSA-N?
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 JIWHHVCXDFMWHE-NSCUHMNNSA-N?
JIWHHVCXDFMWHE-NSCUHMNNSA-N 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 JIWHHVCXDFMWHE-NSCUHMNNSA-N is sourced from PubChem (CID 162579881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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