1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine

C17H24F3NO3S — CID 157220060

IUPAC1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C17H24F3NO3S/c1-25(22,23)12-16(17(18,19)20)14-7-5-13(6-8-14)10-21-11-15-4-2-3-9-24-15/h5-8,15-16,21H,2-4,9-12H2,1H3/t15?,16-/m0/s1
InChIKeyASWKMIIQFHARDY-LYKKTTPLSA-N
MW379.44 g/mol
LogP3.04
Rot. Bonds7

About 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine

1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine (PubChem CID 157220060) has the molecular formula C17H24F3NO3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
PubChem CID157220060
Molecular FormulaC17H24F3NO3S
Molecular Weight379.44 g/mol
Exact Mass379.14
IUPAC Name1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C17H24F3NO3S/c1-25(22,23)12-16(17(18,19)20)14-7-5-13(6-8-14)10-21-11-15-4-2-3-9-24-15/h5-8,15-16,21H,2-4,9-12H2,1H3/t15?,16-/m0/s1
InChIKeyASWKMIIQFHARDY-LYKKTTPLSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine?
The IUPAC name of 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine (CID 157220060) is 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine?
The canonical SMILES for 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine is CS(=O)(=O)C[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.
What is the InChIKey of 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine?
The InChIKey is ASWKMIIQFHARDY-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H24F3NO3S/c1-25(22,23)12-16(17(18,19)20)14-7-5-13(6-8-14)10-21-11-15-4-2-3-9-24-15/h5-8,15-16,21H,2-4,9-12H2,1H3/t15?,16-/m0/s1.
What are the key properties of 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine?
1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine has a molecular weight of 379.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine is sourced from PubChem (CID 157220060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).