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

C17H25ClF3NO3S — CID 157220059

IUPAC1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C17H24F3NO3S.ClH/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;1H/t15?,16-;/m0./s1
InChIKeyHPZQORGERNRQSP-UFUZRDLVSA-N
MW415.91 g/mol
LogP3.46
Rot. Bonds7

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

1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride (PubChem CID 157220059) has the molecular formula C17H25ClF3NO3S and a molecular weight of 415.91 g/mol. Its IUPAC name is 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
PubChem CID157220059
Molecular FormulaC17H25ClF3NO3S
Molecular Weight415.91 g/mol
Exact Mass415.12
IUPAC Name1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C17H24F3NO3S.ClH/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;1H/t15?,16-;/m0./s1
InChIKeyHPZQORGERNRQSP-UFUZRDLVSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.46
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;hydrochloride?
The IUPAC name of 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride (CID 157220059) is 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride is CS(=O)(=O)C[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.Cl.
What is the InChIKey of 1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride?
The InChIKey is HPZQORGERNRQSP-UFUZRDLVSA-N. The full InChI is InChI=1S/C17H24F3NO3S.ClH/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;1H/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;hydrochloride?
1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride has a molecular weight of 415.91 g/mol, XLogP of 3.46, 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;hydrochloride is sourced from PubChem (CID 157220059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).