2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol

C11H15F2NO3S — CID 79831222

IUPAC2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
SMILESCS(=O)(=O)CCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-18(16,17)4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3
InChIKeyCPNJCEFXJZLEJN-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.19
Rot. Bonds6

About 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol

2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol (PubChem CID 79831222) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
PubChem CID79831222
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
SMILESCS(=O)(=O)CCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-18(16,17)4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3
InChIKeyCPNJCEFXJZLEJN-UHFFFAOYSA-N
XLogP1.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide
CID 79892122
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
N-[2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]ethyl]methanesulfonamide
CID 79831323
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
4-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butanamide
CID 79891294
2-fluoro-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 107685628
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
CID 115680041
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol (CID 79831222) is 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol is CS(=O)(=O)CCCNCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol?
The InChIKey is CPNJCEFXJZLEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c1-18(16,17)4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3.
What are the key properties of 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol?
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol has a molecular weight of 279.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol is sourced from PubChem (CID 79831222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).