1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol

C15H22F3NO3S — CID 10760523

IUPAC1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol
SMILESCC(C)N(C)[C@@H](C)c1ccccc1S(=O)(=O)CC(O)C(F)(F)F
InChIInChI=1S/C15H22F3NO3S/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)23(21,22)9-14(20)15(16,17)18/h5-8,10-11,14,20H,9H2,1-4H3/t11-,14?/m0/s1
InChIKeyMHABQVNLPPGAAT-ZSOXZCCMSA-N
MW353.41 g/mol
LogP2.78
Rot. Bonds6

About 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol

1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol (PubChem CID 10760523) has the molecular formula C15H22F3NO3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol
PubChem CID10760523
Molecular FormulaC15H22F3NO3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol
SMILESCC(C)N(C)[C@@H](C)c1ccccc1S(=O)(=O)CC(O)C(F)(F)F
InChIInChI=1S/C15H22F3NO3S/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)23(21,22)9-14(20)15(16,17)18/h5-8,10-11,14,20H,9H2,1-4H3/t11-,14?/m0/s1
InChIKeyMHABQVNLPPGAAT-ZSOXZCCMSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol (CID 10760523) is 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol is CC(C)N(C)[C@@H](C)c1ccccc1S(=O)(=O)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol?
The InChIKey is MHABQVNLPPGAAT-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H22F3NO3S/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)23(21,22)9-14(20)15(16,17)18/h5-8,10-11,14,20H,9H2,1-4H3/t11-,14?/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol?
1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol has a molecular weight of 353.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 10760523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).