1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine

C11H16FNO3S — CID 70980244

IUPAC1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine
SMILESCCC(N)COc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H16FNO3S/c1-3-9(13)7-16-10-4-8(12)5-11(6-10)17(2,14)15/h4-6,9H,3,7,13H2,1-2H3
InChIKeyKBTHCSAJFXZBHN-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.35
Rot. Bonds5

About 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine

1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine (PubChem CID 70980244) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine
PubChem CID70980244
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine
SMILESCCC(N)COc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H16FNO3S/c1-3-9(13)7-16-10-4-8(12)5-11(6-10)17(2,14)15/h4-6,9H,3,7,13H2,1-2H3
InChIKeyKBTHCSAJFXZBHN-UHFFFAOYSA-N
XLogP1.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine?
The IUPAC name of 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine (CID 70980244) is 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine.
What is the SMILES notation for 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine?
The canonical SMILES for 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine is CCC(N)COc1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine?
The InChIKey is KBTHCSAJFXZBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-3-9(13)7-16-10-4-8(12)5-11(6-10)17(2,14)15/h4-6,9H,3,7,13H2,1-2H3.
What are the key properties of 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine?
1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine has a molecular weight of 261.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylsulfonylphenoxy)butan-2-amine is sourced from PubChem (CID 70980244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).