2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine

C15H22FNO2S — CID 62530233

IUPAC2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
SMILESCCNCC(Cc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO2S/c1-2-17-10-14(13-7-8-20(18,19)11-13)9-12-5-3-4-6-15(12)16/h3-6,13-14,17H,2,7-11H2,1H3
InChIKeyGHRLXGAHNQUDBG-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.03
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine (PubChem CID 62530233) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
PubChem CID62530233
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
SMILESCCNCC(Cc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO2S/c1-2-17-10-14(13-7-8-20(18,19)11-13)9-12-5-3-4-6-15(12)16/h3-6,13-14,17H,2,7-11H2,1H3
InChIKeyGHRLXGAHNQUDBG-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529044
3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62531048
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propan-1-amine
CID 62999776
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 62528437
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052846
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 79439602
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine (CID 62530233) is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine is CCNCC(Cc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine?
The InChIKey is GHRLXGAHNQUDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-2-17-10-14(13-7-8-20(18,19)11-13)9-12-5-3-4-6-15(12)16/h3-6,13-14,17H,2,7-11H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine has a molecular weight of 299.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine is sourced from PubChem (CID 62530233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).