N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C14H19F2NO2S — CID 107513726

IUPACN-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19F2NO2S/c1-3-17-14(10-6-7-20(18,19)8-10)11-5-4-9(2)12(15)13(11)16/h4-5,10,14,17H,3,6-8H2,1-2H3
InChIKeyQBLFRLAWFFYHIV-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.36
Rot. Bonds4

About N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 107513726) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID107513726
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC NameN-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19F2NO2S/c1-3-17-14(10-6-7-20(18,19)8-10)11-5-4-9(2)12(15)13(11)16/h4-5,10,14,17H,3,6-8H2,1-2H3
InChIKeyQBLFRLAWFFYHIV-UHFFFAOYSA-N
XLogP2.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,3-difluoro-4-methylphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 107513270
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
N-[(1,1-dioxothiolan-3-yl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106881886
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905569
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 107513726) is N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(c1ccc(C)c(F)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is QBLFRLAWFFYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-3-17-14(10-6-7-20(18,19)8-10)11-5-4-9(2)12(15)13(11)16/h4-5,10,14,17H,3,6-8H2,1-2H3.
What are the key properties of N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 303.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 107513726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).