2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine

C14H18F3NO2S — CID 102758164

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
SMILESCc1cc(C(F)(F)F)ccc1C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18F3NO2S/c1-9-6-11(14(15,16)17)2-3-12(9)13(18)7-10-4-5-21(19,20)8-10/h2-3,6,10,13H,4-5,7-8,18H2,1H3
InChIKeyIHLNOJSUWMTFNJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.84
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine

2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 102758164) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
PubChem CID102758164
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
SMILESCc1cc(C(F)(F)F)ccc1C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18F3NO2S/c1-9-6-11(14(15,16)17)2-3-12(9)13(18)7-10-4-5-21(19,20)8-10/h2-3,6,10,13H,4-5,7-8,18H2,1H3
InChIKeyIHLNOJSUWMTFNJ-UHFFFAOYSA-N
XLogP2.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 105120200
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
2-(1,1-dioxothiolan-3-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 105164207
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
[1-(2,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105304658
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 106764537
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795
2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 105145834
(1R)-2-cyclopropyl-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 171209533
[2-(1,1-dioxothiolan-3-yl)-1-(5-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105302170
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771
N-[2-(1,1-dioxothiolan-3-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105142731

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine (CID 102758164) is 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine is Cc1cc(C(F)(F)F)ccc1C(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is IHLNOJSUWMTFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-9-6-11(14(15,16)17)2-3-12(9)13(18)7-10-4-5-21(19,20)8-10/h2-3,6,10,13H,4-5,7-8,18H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine?
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 321.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 102758164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).