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

C15H20F3NOS — CID 10519670

IUPAC1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one
SMILESCC(C)N(C)[C@@H](C)c1ccccc1SCC(=O)C(F)(F)F
InChIInChI=1S/C15H20F3NOS/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)21-9-14(20)15(16,17)18/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1
InChIKeyCTUNEPYUAGFQKI-NSHDSACASA-N
MW319.39 g/mol
LogP4.31
Rot. Bonds6

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

1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one (PubChem CID 10519670) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one
PubChem CID10519670
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one
SMILESCC(C)N(C)[C@@H](C)c1ccccc1SCC(=O)C(F)(F)F
InChIInChI=1S/C15H20F3NOS/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)21-9-14(20)15(16,17)18/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1
InChIKeyCTUNEPYUAGFQKI-NSHDSACASA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]sulfanylpropan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one (CID 10519670) is 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one is CC(C)N(C)[C@@H](C)c1ccccc1SCC(=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]sulfanylpropan-2-one?
The InChIKey is CTUNEPYUAGFQKI-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-10(2)19(4)11(3)12-7-5-6-8-13(12)21-9-14(20)15(16,17)18/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one?
1,1,1-trifluoro-3-[2-[(1S)-1-[methyl(propan-2-yl)amino]ethyl]phenyl]sulfanylpropan-2-one has a molecular weight of 319.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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]sulfanylpropan-2-one is sourced from PubChem (CID 10519670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).