1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine

C13H18FNO3S — CID 107692941

IUPAC1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H18FNO3S/c1-9(15)6-10-2-3-13(12(14)7-10)18-11-4-5-19(16,17)8-11/h2-3,7,9,11H,4-6,8,15H2,1H3
InChIKeyDHHVCMBNYOKRQN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.28
Rot. Bonds4

About 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine

1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine (PubChem CID 107692941) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
PubChem CID107692941
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H18FNO3S/c1-9(15)6-10-2-3-13(12(14)7-10)18-11-4-5-19(16,17)8-11/h2-3,7,9,11H,4-6,8,15H2,1H3
InChIKeyDHHVCMBNYOKRQN-UHFFFAOYSA-N
XLogP1.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
CID 107687258
1-[4-(3,5-dimethylcyclohexyl)oxy-3-fluorophenyl]propan-2-amine
CID 107693086
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]propan-2-amine
CID 61057802
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine
CID 61057801
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808
[2-(1,1-dioxothiolan-3-yl)oxy-6-fluorophenyl]methanamine
CID 54914821
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
CID 117391642
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine (CID 107692941) is 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine is CC(N)Cc1ccc(OC2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine?
The InChIKey is DHHVCMBNYOKRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9(15)6-10-2-3-13(12(14)7-10)18-11-4-5-19(16,17)8-11/h2-3,7,9,11H,4-6,8,15H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine?
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine has a molecular weight of 287.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine is sourced from PubChem (CID 107692941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).