1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine

C14H20FNO3S — CID 115958816

IUPAC1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(F)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO3S/c1-2-11(16)8-10-4-3-5-13(15)14(10)19-12-6-7-20(17,18)9-12/h3-5,11-12H,2,6-9,16H2,1H3
InChIKeyLJIRUGJKEBMKIE-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.67
Rot. Bonds5

About 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine

1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine (PubChem CID 115958816) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
PubChem CID115958816
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(F)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO3S/c1-2-11(16)8-10-4-3-5-13(15)14(10)19-12-6-7-20(17,18)9-12/h3-5,11-12H,2,6-9,16H2,1H3
InChIKeyLJIRUGJKEBMKIE-UHFFFAOYSA-N
XLogP1.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]butan-2-amine
CID 115958807
1-[2-(3-ethylcyclohexyl)oxy-3-fluorophenyl]butan-2-amine
CID 115958827
1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
CID 115962977
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
CID 61057921
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
CID 61057800
1-(2-cyclohex-2-en-1-yloxy-3-fluorophenyl)butan-2-amine
CID 114620716
1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105137706
2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 61392040
1-[2-(4-ethylcyclohexyl)oxy-3-fluorophenyl]propan-2-amine
CID 115958578
1-[3-fluoro-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115958778
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
1-[3-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 115958788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine (CID 115958816) is 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine is CCC(N)Cc1cccc(F)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine?
The InChIKey is LJIRUGJKEBMKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-2-11(16)8-10-4-3-5-13(15)14(10)19-12-6-7-20(17,18)9-12/h3-5,11-12H,2,6-9,16H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine?
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine has a molecular weight of 301.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine is sourced from PubChem (CID 115958816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).