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

C15H21BrFNO2S — CID 106647878

IUPACN-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)c1cccc(Br)c1F
InChIInChI=1S/C15H21BrFNO2S/c1-2-7-18-14(9-11-6-8-21(19,20)10-11)12-4-3-5-13(16)15(12)17/h3-5,11,14,18H,2,6-10H2,1H3
InChIKeyUXHVZBAFCJCTHU-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.45
Rot. Bonds6

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

N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine (PubChem CID 106647878) has the molecular formula C15H21BrFNO2S and a molecular weight of 378.31 g/mol. Its IUPAC name is N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
PubChem CID106647878
Molecular FormulaC15H21BrFNO2S
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC NameN-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)c1cccc(Br)c1F
InChIInChI=1S/C15H21BrFNO2S/c1-2-7-18-14(9-11-6-8-21(19,20)10-11)12-4-3-5-13(16)15(12)17/h3-5,11,14,18H,2,6-10H2,1H3
InChIKeyUXHVZBAFCJCTHU-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 106649857
N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
CID 106647563
N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105143646
N-[2-(1,1-dioxothiolan-3-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105142731
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 107130330
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
N-[2-cyclopentyl-1-(2-fluoro-3-methylphenyl)ethyl]propan-1-amine
CID 115847405
N-[1-(3-bromo-2-methylphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863525
1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 107952811

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine (CID 106647878) is N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine is CCCNC(CC1CCS(=O)(=O)C1)c1cccc(Br)c1F.
What is the InChIKey of N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The InChIKey is UXHVZBAFCJCTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2S/c1-2-7-18-14(9-11-6-8-21(19,20)10-11)12-4-3-5-13(16)15(12)17/h3-5,11,14,18H,2,6-10H2,1H3.
What are the key properties of N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine has a molecular weight of 378.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 106647878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).