6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol

C11H13F2NO3S — CID 117444056

IUPAC6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol
SMILESCS(=O)(=O)c1c(F)cc(C2(N)CCC2)c(O)c1F
InChIInChI=1S/C11H13F2NO3S/c1-18(16,17)10-7(12)5-6(9(15)8(10)13)11(14)3-2-4-11/h5,15H,2-4,14H2,1H3
InChIKeyODWYCUSPBQBELT-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.41
Rot. Bonds2

About 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol

6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol (PubChem CID 117444056) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol.

Molecular Properties

Compound Name6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol
PubChem CID117444056
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC Name6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol
SMILESCS(=O)(=O)c1c(F)cc(C2(N)CCC2)c(O)c1F
InChIInChI=1S/C11H13F2NO3S/c1-18(16,17)10-7(12)5-6(9(15)8(10)13)11(14)3-2-4-11/h5,15H,2-4,14H2,1H3
InChIKeyODWYCUSPBQBELT-UHFFFAOYSA-N
XLogP1.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-aminocyclopropyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117412067
6-(1-aminocyclopropyl)-2,3,4-trifluorophenol
CID 84777063
2-(1-aminocyclobutyl)-6-fluoro-4-methylphenol
CID 117285395
1-(2,5-difluoro-3-methylsulfonylphenyl)cyclobutan-1-amine
CID 117407145
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
3-(1-aminocyclopentyl)-2-methylsulfonylphenol
CID 117391524
6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380581
1-(2,3,5-trifluoro-4-methylsulfanylphenyl)cyclobutan-1-amine
CID 117370183
2-(1-aminocyclobutyl)-4-bromo-6-fluorophenol
CID 117403842
1-(2,5-difluoro-3-methylsulfonylphenyl)cyclopentan-1-amine
CID 117440287
1-(3,5-difluoro-2,4-dimethylphenyl)cyclopentan-1-amine
CID 84790278
2-(1-aminocyclohexyl)-6-fluoro-4-methylphenol
CID 117320128

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol?
The IUPAC name of 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol (CID 117444056) is 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol.
What is the SMILES notation for 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol?
The canonical SMILES for 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol is CS(=O)(=O)c1c(F)cc(C2(N)CCC2)c(O)c1F.
What is the InChIKey of 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol?
The InChIKey is ODWYCUSPBQBELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c1-18(16,17)10-7(12)5-6(9(15)8(10)13)11(14)3-2-4-11/h5,15H,2-4,14H2,1H3.
What are the key properties of 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol?
6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol has a molecular weight of 277.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminocyclobutyl)-2,4-difluoro-3-methylsulfonylphenol is sourced from PubChem (CID 117444056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).