2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C11H13FN2O3S — CID 79873552

IUPAC2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2cccc(F)c2CN)S1(=O)=O
InChIInChI=1S/C11H13FN2O3S/c1-11(2)10(15)14(18(11,16)17)9-5-3-4-8(12)7(9)6-13/h3-5H,6,13H2,1-2H3
InChIKeyBXTOWIARUWBTPA-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.74
Rot. Bonds2

About 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79873552) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79873552
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2cccc(F)c2CN)S1(=O)=O
InChIInChI=1S/C11H13FN2O3S/c1-11(2)10(15)14(18(11,16)17)9-5-3-4-8(12)7(9)6-13/h3-5H,6,13H2,1-2H3
InChIKeyBXTOWIARUWBTPA-UHFFFAOYSA-N
XLogP0.74
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79873552) is 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(c2cccc(F)c2CN)S1(=O)=O.
What is the InChIKey of 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is BXTOWIARUWBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-11(2)10(15)14(18(11,16)17)9-5-3-4-8(12)7(9)6-13/h3-5H,6,13H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 272.30 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-fluorophenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79873552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).