4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol

C11H16FNO2S — CID 104530821

IUPAC4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
SMILESCC(CS(C)=O)NCc1cc(F)ccc1O
InChIInChI=1S/C11H16FNO2S/c1-8(7-16(2)15)13-6-9-5-10(12)3-4-11(9)14/h3-5,8,13-14H,6-7H2,1-2H3
InChIKeyZPIWGRUCNZTYCG-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.39
Rot. Bonds5

About 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol

4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol (PubChem CID 104530821) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
PubChem CID104530821
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
SMILESCC(CS(C)=O)NCc1cc(F)ccc1O
InChIInChI=1S/C11H16FNO2S/c1-8(7-16(2)15)13-6-9-5-10(12)3-4-11(9)14/h3-5,8,13-14H,6-7H2,1-2H3
InChIKeyZPIWGRUCNZTYCG-UHFFFAOYSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530812
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103948850
5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
CID 104584218
1-(2,4-difluorophenyl)-2-(1-methylsulfinylpropan-2-ylamino)ethanol
CID 113486446
4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 107694502
2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol
CID 103948140
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
N-ethyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 103275902
4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
CID 106225386
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
CID 114176827
4-fluoro-2-[(4-methylpentylamino)methyl]phenol
CID 103948054

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol (CID 104530821) is 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol is CC(CS(C)=O)NCc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
The InChIKey is ZPIWGRUCNZTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-8(7-16(2)15)13-6-9-5-10(12)3-4-11(9)14/h3-5,8,13-14H,6-7H2,1-2H3.
What are the key properties of 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol has a molecular weight of 245.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 104530821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).