1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine

C14H20FNO2S — CID 64905384

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
SMILESCCNC(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO2S/c1-2-16-14(12-7-8-19(17,18)10-12)9-11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyIUUHTRGTQURMJA-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.78
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine (PubChem CID 64905384) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
PubChem CID64905384
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
SMILESCCNC(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO2S/c1-2-16-14(12-7-8-19(17,18)10-12)9-11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyIUUHTRGTQURMJA-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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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
1-cyclooctyl-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 65018192
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 62529651
1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115336770
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylpropan-1-amine
CID 62881944
4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
CID 115336672
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034
N-ethyl-2-(4-fluorophenyl)-1-(3-methylcyclohexyl)ethanamine
CID 63415167
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine
CID 64904556

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine (CID 64905384) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine is CCNC(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine?
The InChIKey is IUUHTRGTQURMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-2-16-14(12-7-8-19(17,18)10-12)9-11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)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 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 64905384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).