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

C15H21BrFNO2S — CID 105111662

IUPAC1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
SMILESCCNC(Cc1ccc(F)c(Br)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21BrFNO2S/c1-2-18-13(8-12-5-6-21(19,20)10-12)7-11-3-4-15(17)14(16)9-11/h3-4,9,12-13,18H,2,5-8,10H2,1H3
InChIKeyVCENHOGKUVCYCY-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.93
Rot. Bonds6

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

1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine (PubChem CID 105111662) has the molecular formula C15H21BrFNO2S and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
PubChem CID105111662
Molecular FormulaC15H21BrFNO2S
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
SMILESCCNC(Cc1ccc(F)c(Br)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21BrFNO2S/c1-2-18-13(8-12-5-6-21(19,20)10-12)7-11-3-4-15(17)14(16)9-11/h3-4,9,12-13,18H,2,5-8,10H2,1H3
InChIKeyVCENHOGKUVCYCY-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645
1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105117539
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-(oxolan-3-yl)propan-2-amine
CID 103987220
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 103043029
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 105091061
[1-(3-bromo-4-fluorophenyl)-3-cyclopropylpropan-2-yl]hydrazine
CID 105253974
1-(3-bromo-4-fluorophenyl)-3-cyclohexylsulfanyl-N-ethylpropan-2-amine
CID 65143955
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
[1-(3-bromo-4-fluorophenyl)-3-cyclobutylpropan-2-yl]hydrazine
CID 103170422
1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 115818461

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine (CID 105111662) is 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine is CCNC(Cc1ccc(F)c(Br)c1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The InChIKey is VCENHOGKUVCYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2S/c1-2-18-13(8-12-5-6-21(19,20)10-12)7-11-3-4-15(17)14(16)9-11/h3-4,9,12-13,18H,2,5-8,10H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine has a molecular weight of 378.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine is sourced from PubChem (CID 105111662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).