N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine

C14H20FNO2S — CID 55209221

IUPACN-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2cccc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO2S/c1-2-16-10-14(6-7-19(17,18)11-14)9-12-4-3-5-13(15)8-12/h3-5,8,16H,2,6-7,9-11H2,1H3
InChIKeyLRROAYKDAQBSTN-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.78
Rot. Bonds5

About N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine

N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine (PubChem CID 55209221) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine
PubChem CID55209221
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC NameN-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2cccc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO2S/c1-2-16-10-14(6-7-19(17,18)11-14)9-12-4-3-5-13(15)8-12/h3-5,8,16H,2,6-7,9-11H2,1H3
InChIKeyLRROAYKDAQBSTN-UHFFFAOYSA-N
XLogP1.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine (CID 55209221) is N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine is CCNCC1(Cc2cccc(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine?
The InChIKey is LRROAYKDAQBSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-2-16-10-14(6-7-19(17,18)11-14)9-12-4-3-5-13(15)8-12/h3-5,8,16H,2,6-7,9-11H2,1H3.
What are the key properties of N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine?
N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine has a molecular weight of 285.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 55209221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).