2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride

C9H11ClF3NO3S — CID 71757736

IUPAC2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO3S.ClH/c10-9(11,12)17(14,15)8-3-1-7(2-4-8)16-6-5-13;/h1-4H,5-6,13H2;1H
InChIKeyNJWFKNMHJOGOKO-UHFFFAOYSA-N
MW305.71 g/mol
LogP1.74
Rot. Bonds4

About 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride

2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride (PubChem CID 71757736) has the molecular formula C9H11ClF3NO3S and a molecular weight of 305.71 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride
PubChem CID71757736
Molecular FormulaC9H11ClF3NO3S
Molecular Weight305.71 g/mol
Exact Mass305.01
IUPAC Name2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO3S.ClH/c10-9(11,12)17(14,15)8-3-1-7(2-4-8)16-6-5-13;/h1-4H,5-6,13H2;1H
InChIKeyNJWFKNMHJOGOKO-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride?
The IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride (CID 71757736) is 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride is Cl.NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride?
The InChIKey is NJWFKNMHJOGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S.ClH/c10-9(11,12)17(14,15)8-3-1-7(2-4-8)16-6-5-13;/h1-4H,5-6,13H2;1H.
What are the key properties of 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride?
2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride has a molecular weight of 305.71 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyl)phenoxy]ethanamine;hydrochloride is sourced from PubChem (CID 71757736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).