1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine

C12H14BrClFNO2S — CID 106764537

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(CC1CCS(=O)(=O)C1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H14BrClFNO2S/c13-9-2-1-8(12(15)11(9)14)10(16)5-7-3-4-19(17,18)6-7/h1-2,7,10H,3-6,16H2
InChIKeyHTJWIJIXGGCTRQ-UHFFFAOYSA-N
MW370.67 g/mol
LogP3.07
Rot. Bonds3

About 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine (PubChem CID 106764537) has the molecular formula C12H14BrClFNO2S and a molecular weight of 370.67 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
PubChem CID106764537
Molecular FormulaC12H14BrClFNO2S
Molecular Weight370.67 g/mol
Exact Mass368.96
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(CC1CCS(=O)(=O)C1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H14BrClFNO2S/c13-9-2-1-8(12(15)11(9)14)10(16)5-7-3-4-19(17,18)6-7/h1-2,7,10H,3-6,16H2
InChIKeyHTJWIJIXGGCTRQ-UHFFFAOYSA-N
XLogP3.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 106762883
[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 106649857
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758164
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795
1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 105120200
[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine
CID 105305688
2-(1,1-dioxothiolan-3-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 105164207
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclohexylsulfanylethanamine
CID 106762589
(4-bromo-3-chloro-2-fluorophenyl)-cyclopropylmethanol
CID 106761352
(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107191802
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407
7-bicyclo[4.1.0]heptanyl-(4-bromo-3-chloro-2-fluorophenyl)methanamine
CID 106764465

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine (CID 106764537) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine is NC(CC1CCS(=O)(=O)C1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
The InChIKey is HTJWIJIXGGCTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2S/c13-9-2-1-8(12(15)11(9)14)10(16)5-7-3-4-19(17,18)6-7/h1-2,7,10H,3-6,16H2.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine?
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine has a molecular weight of 370.67 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine is sourced from PubChem (CID 106764537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).