2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine

C11H14F3NO3S — CID 90212822

IUPAC2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine
SMILESCc1cc(CS(=O)(=O)CCN)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO3S/c1-8-4-9(7-19(16,17)3-2-15)6-10(5-8)18-11(12,13)14/h4-6H,2-3,7,15H2,1H3
InChIKeyVCFRIXDSGXQHGY-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.77
Rot. Bonds5

About 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine

2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine (PubChem CID 90212822) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine.

Molecular Properties

Compound Name2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine
PubChem CID90212822
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine
SMILESCc1cc(CS(=O)(=O)CCN)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO3S/c1-8-4-9(7-19(16,17)3-2-15)6-10(5-8)18-11(12,13)14/h4-6H,2-3,7,15H2,1H3
InChIKeyVCFRIXDSGXQHGY-UHFFFAOYSA-N
XLogP1.77
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine?
The IUPAC name of 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine (CID 90212822) is 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine.
What is the SMILES notation for 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine?
The canonical SMILES for 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine is Cc1cc(CS(=O)(=O)CCN)cc(OC(F)(F)F)c1.
What is the InChIKey of 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine?
The InChIKey is VCFRIXDSGXQHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-8-4-9(7-19(16,17)3-2-15)6-10(5-8)18-11(12,13)14/h4-6H,2-3,7,15H2,1H3.
What are the key properties of 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine?
2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine has a molecular weight of 297.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-5-(trifluoromethoxy)phenyl]methylsulfonyl]ethanamine is sourced from PubChem (CID 90212822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).