2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine

C13H16F3NO3S — CID 103889248

IUPAC2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine
SMILESCC1CC(Nc2ccccc2S(=O)(=O)C(F)(F)F)CCO1
InChIInChI=1S/C13H16F3NO3S/c1-9-8-10(6-7-20-9)17-11-4-2-3-5-12(11)21(18,19)13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyMHOAWTRYGNHMFZ-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.96
Rot. Bonds3

About 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine

2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine (PubChem CID 103889248) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine
PubChem CID103889248
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine
SMILESCC1CC(Nc2ccccc2S(=O)(=O)C(F)(F)F)CCO1
InChIInChI=1S/C13H16F3NO3S/c1-9-8-10(6-7-20-9)17-11-4-2-3-5-12(11)21(18,19)13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyMHOAWTRYGNHMFZ-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine?
The IUPAC name of 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine (CID 103889248) is 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine.
What is the SMILES notation for 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine?
The canonical SMILES for 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine is CC1CC(Nc2ccccc2S(=O)(=O)C(F)(F)F)CCO1.
What is the InChIKey of 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine?
The InChIKey is MHOAWTRYGNHMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9-8-10(6-7-20-9)17-11-4-2-3-5-12(11)21(18,19)13(14,15)16/h2-5,9-10,17H,6-8H2,1H3.
What are the key properties of 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine?
2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine has a molecular weight of 323.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(trifluoromethylsulfonyl)phenyl]oxan-4-amine is sourced from PubChem (CID 103889248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).