1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone

C13H18FNO2S — CID 71862445

IUPAC1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone
SMILESCSCC(C)(O)CNc1cccc(F)c1C(C)=O
InChIInChI=1S/C13H18FNO2S/c1-9(16)12-10(14)5-4-6-11(12)15-7-13(2,17)8-18-3/h4-6,15,17H,7-8H2,1-3H3
InChIKeyNQLLBPNTTGIRGR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone

1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone (PubChem CID 71862445) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone
PubChem CID71862445
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone
SMILESCSCC(C)(O)CNc1cccc(F)c1C(C)=O
InChIInChI=1S/C13H18FNO2S/c1-9(16)12-10(14)5-4-6-11(12)15-7-13(2,17)8-18-3/h4-6,15,17H,7-8H2,1-3H3
InChIKeyNQLLBPNTTGIRGR-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone (CID 71862445) is 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone is CSCC(C)(O)CNc1cccc(F)c1C(C)=O.
What is the InChIKey of 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
The InChIKey is NQLLBPNTTGIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9(16)12-10(14)5-4-6-11(12)15-7-13(2,17)8-18-3/h4-6,15,17H,7-8H2,1-3H3.
What are the key properties of 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone?
1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone has a molecular weight of 271.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]phenyl]ethanone is sourced from PubChem (CID 71862445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).