2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C11H13FN2O3S — CID 112646378

IUPAC2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cc(N)cc(F)c2)S1(=O)=O
InChIInChI=1S/C11H13FN2O3S/c1-11(2)10(15)14(18(11,16)17)6-7-3-8(12)5-9(13)4-7/h3-5H,6,13H2,1-2H3
InChIKeyWVRJMRQPHCQWEK-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.86
Rot. Bonds2

About 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 112646378) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID112646378
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cc(N)cc(F)c2)S1(=O)=O
InChIInChI=1S/C11H13FN2O3S/c1-11(2)10(15)14(18(11,16)17)6-7-3-8(12)5-9(13)4-7/h3-5H,6,13H2,1-2H3
InChIKeyWVRJMRQPHCQWEK-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887024
2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 115980091
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
CID 79873803
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
3-[(3-amino-5-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 112646261
2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 112646337
3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 112646342
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
CID 115980050
2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione
CID 112646274
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79875108
3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 112646367

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 112646378) is 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(Cc2cc(N)cc(F)c2)S1(=O)=O.
What is the InChIKey of 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is WVRJMRQPHCQWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-11(2)10(15)14(18(11,16)17)6-7-3-8(12)5-9(13)4-7/h3-5H,6,13H2,1-2H3.
What are the key properties of 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 272.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 112646378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).