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

C13H17ClFNO2S — CID 114856740

IUPAC2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClFNO2S/c1-16-13(10-4-5-19(17,18)8-10)6-9-2-3-11(14)7-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3
InChIKeyDXLFVSTWFLZKDU-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.04
Rot. Bonds4

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

2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine (PubChem CID 114856740) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
PubChem CID114856740
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClFNO2S/c1-16-13(10-4-5-19(17,18)8-10)6-9-2-3-11(14)7-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3
InChIKeyDXLFVSTWFLZKDU-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 103049012
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
CID 115336672
1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794224
1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115336770
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
CID 160778148
3-[1-bromo-3-(5-chloro-2-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 103051314
[2-(5-bromo-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105258878
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
1-cyclopropyl-2-(2,4-difluorophenyl)-N-methylethanamine
CID 62196245

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine (CID 114856740) is 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine is CNC(Cc1ccc(Cl)cc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The InChIKey is DXLFVSTWFLZKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-16-13(10-4-5-19(17,18)8-10)6-9-2-3-11(14)7-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine has a molecular weight of 305.80 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine is sourced from PubChem (CID 114856740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).