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

C12H15BrFNO3S — CID 83234428

IUPACN-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H15BrFNO3S/c13-11-7-10(1-2-12(11)14)18-5-4-15-9-3-6-19(16,17)8-9/h1-2,7,9,15H,3-6,8H2
InChIKeyOWZZMGWCCFBEJV-UHFFFAOYSA-N
MW352.23 g/mol
LogP1.74
Rot. Bonds5

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

N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 83234428) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID83234428
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC NameN-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H15BrFNO3S/c13-11-7-10(1-2-12(11)14)18-5-4-15-9-3-6-19(16,17)8-9/h1-2,7,9,15H,3-6,8H2
InChIKeyOWZZMGWCCFBEJV-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 82726781
N-[3-(3-bromo-4-fluorophenoxy)propyl]cyclopentanamine
CID 83234514
N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 55167560
N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 62598403
N-[2-(4-bromo-3-fluorophenoxy)ethyl]cyclopropanamine
CID 65201328
4-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77026918
N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 65200968
N-[2-(3-fluoro-4-methylphenoxy)ethyl]cycloheptanamine
CID 107170950
N-[2-(3-chloro-4-fluorophenoxy)ethyl]cyclopropanamine
CID 62598575
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N-[2-(3-chloro-4-fluorophenoxy)ethyl]cyclopentanamine
CID 55093016
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline
CID 83235093

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine (CID 83234428) is N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCOc2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is OWZZMGWCCFBEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c13-11-7-10(1-2-12(11)14)18-5-4-15-9-3-6-19(16,17)8-9/h1-2,7,9,15H,3-6,8H2.
What are the key properties of N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 352.23 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 83234428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).