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

C12H15ClFNO2S — CID 65020242

IUPAC2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClFNO2S/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-18(16,17)7-9/h1-2,6,9,12H,3-5,7,15H2
InChIKeyAROBXGQAOBBCTQ-UHFFFAOYSA-N
MW291.77 g/mol
LogP1.78
Rot. Bonds3

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

2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (PubChem CID 65020242) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
PubChem CID65020242
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
SMILESNC(Cc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClFNO2S/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-18(16,17)7-9/h1-2,6,9,12H,3-5,7,15H2
InChIKeyAROBXGQAOBBCTQ-UHFFFAOYSA-N
XLogP1.78
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 106867239
3-[1-chloro-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033743
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034
2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65425532
2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64905184
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105133425
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64906416
2-(2-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 65403993
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
1-(1,1-dioxothiolan-3-yl)-2-naphthalen-1-ylethanamine
CID 64905999
2-(2-chloro-4-fluorophenyl)-1-(2-methylcyclopentyl)ethanamine
CID 107188247
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine (CID 65020242) is 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine is NC(Cc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
The InChIKey is AROBXGQAOBBCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-18(16,17)7-9/h1-2,6,9,12H,3-5,7,15H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine?
2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine has a molecular weight of 291.77 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine is sourced from PubChem (CID 65020242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).