N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine

C12H15BrFNO2S — CID 81422839

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2S/c1-8(11-3-2-9(13)6-12(11)14)15-10-4-5-18(16,17)7-10/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyUYIWUMUOSWJDOB-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.43
Rot. Bonds3

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine

N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 81422839) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID81422839
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2S/c1-8(11-3-2-9(13)6-12(11)14)15-10-4-5-18(16,17)7-10/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyUYIWUMUOSWJDOB-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
CID 102613010
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 107850002
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylsulfanylcyclopentan-1-amine
CID 102612848
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[1-(5-bromofuran-2-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 104651994
N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine
CID 107167577
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
N-(1-naphthalen-1-ylethyl)-1,1-dioxothiolan-3-amine
CID 43177589
2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
CID 43190984
1-(4-bromo-2-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 82964118
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 81422839) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine is CC(NC1CCS(=O)(=O)C1)c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is UYIWUMUOSWJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-8(11-3-2-9(13)6-12(11)14)15-10-4-5-18(16,17)7-10/h2-3,6,8,10,15H,4-5,7H2,1H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 336.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81422839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).