N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine

C15H22FNO2S — CID 106881886

IUPACN-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1c(C)cc(C)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO2S/c1-4-17-15(12-5-6-20(18,19)9-12)14-11(3)7-10(2)8-13(14)16/h7-8,12,15,17H,4-6,9H2,1-3H3
InChIKeyFGKBVFSCBBHWBG-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.53
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine

N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine (PubChem CID 106881886) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
PubChem CID106881886
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1c(C)cc(C)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO2S/c1-4-17-15(12-5-6-20(18,19)9-12)14-11(3)7-10(2)8-13(14)16/h7-8,12,15,17H,4-6,9H2,1-3H3
InChIKeyFGKBVFSCBBHWBG-UHFFFAOYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]hydrazine
CID 106884400
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
N-[cyclohexyl-(2-fluoro-4,6-dimethylphenyl)methyl]propan-1-amine
CID 106881354
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113289751
N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 115336884
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
N-[(2-fluoro-4,6-dimethylphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
CID 106881551

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine (CID 106881886) is N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine is CCNC(c1c(C)cc(C)cc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
The InChIKey is FGKBVFSCBBHWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-4-17-15(12-5-6-20(18,19)9-12)14-11(3)7-10(2)8-13(14)16/h7-8,12,15,17H,4-6,9H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine has a molecular weight of 299.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 106881886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).