1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine

C11H15F2NO3S — CID 170121090

IUPAC1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine
SMILESCNC(C)COc1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-7(14-2)6-17-8-4-9(12)11(10(13)5-8)18(3,15)16/h4-5,7,14H,6H2,1-3H3
InChIKeyXJVUYZCACNFAQX-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.36
Rot. Bonds5

About 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine

1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine (PubChem CID 170121090) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine
PubChem CID170121090
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine
SMILESCNC(C)COc1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-7(14-2)6-17-8-4-9(12)11(10(13)5-8)18(3,15)16/h4-5,7,14H,6H2,1-3H3
InChIKeyXJVUYZCACNFAQX-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine?
The IUPAC name of 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine (CID 170121090) is 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine?
The canonical SMILES for 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine is CNC(C)COc1cc(F)c(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine?
The InChIKey is XJVUYZCACNFAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c1-7(14-2)6-17-8-4-9(12)11(10(13)5-8)18(3,15)16/h4-5,7,14H,6H2,1-3H3.
What are the key properties of 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine?
1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine is sourced from PubChem (CID 170121090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).