3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine

C15H21BrFNO2S — CID 62531048

IUPAC3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(F)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21BrFNO2S/c1-2-18-9-13(12-5-6-21(19,20)10-12)7-11-3-4-14(17)8-15(11)16/h3-4,8,12-13,18H,2,5-7,9-10H2,1H3
InChIKeyYTKFJDPHYNNUHO-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.79
Rot. Bonds6

About 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine

3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (PubChem CID 62531048) has the molecular formula C15H21BrFNO2S and a molecular weight of 378.31 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
PubChem CID62531048
Molecular FormulaC15H21BrFNO2S
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC Name3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(F)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21BrFNO2S/c1-2-18-9-13(12-5-6-21(19,20)10-12)7-11-3-4-14(17)8-15(11)16/h3-4,8,12-13,18H,2,5-7,9-10H2,1H3
InChIKeyYTKFJDPHYNNUHO-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529044
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propan-1-amine
CID 62999776
3-[1-chloro-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033743
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
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-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
2-(2-bromo-4-fluorophenyl)-1-cyclobutyl-N-ethylethanamine
CID 64986283
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (CID 62531048) is 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is CCNCC(Cc1ccc(F)cc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The InChIKey is YTKFJDPHYNNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2S/c1-2-18-9-13(12-5-6-21(19,20)10-12)7-11-3-4-14(17)8-15(11)16/h3-4,8,12-13,18H,2,5-7,9-10H2,1H3.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine has a molecular weight of 378.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 62531048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).