3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine

C13H20FNO3S — CID 70979929

IUPAC3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H20FNO3S/c1-4-13(15,5-2)9-18-11-6-10(14)7-12(8-11)19(3,16)17/h6-8H,4-5,9,15H2,1-3H3
InChIKeyDUSLBJTVUQCWNK-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.13
Rot. Bonds6

About 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine

3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine (PubChem CID 70979929) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine
PubChem CID70979929
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C13H20FNO3S/c1-4-13(15,5-2)9-18-11-6-10(14)7-12(8-11)19(3,16)17/h6-8H,4-5,9,15H2,1-3H3
InChIKeyDUSLBJTVUQCWNK-UHFFFAOYSA-N
XLogP2.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine?
The IUPAC name of 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine (CID 70979929) is 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine.
What is the SMILES notation for 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine?
The canonical SMILES for 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine is CCC(N)(CC)COc1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine?
The InChIKey is DUSLBJTVUQCWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-4-13(15,5-2)9-18-11-6-10(14)7-12(8-11)19(3,16)17/h6-8H,4-5,9,15H2,1-3H3.
What are the key properties of 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine?
3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine has a molecular weight of 289.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-methylsulfonylphenoxy)methyl]pentan-3-amine is sourced from PubChem (CID 70979929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).