1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine

C14H19F2NO2S — CID 75441562

IUPAC1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
SMILESCC(NCC1CCS(=O)(=O)CC1)c1c(F)cccc1F
InChIInChI=1S/C14H19F2NO2S/c1-10(14-12(15)3-2-4-13(14)16)17-9-11-5-7-20(18,19)8-6-11/h2-4,10-11,17H,5-9H2,1H3
InChIKeyUIVHBKKHZDXJGT-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.44
Rot. Bonds4

About 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine

1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine (PubChem CID 75441562) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
PubChem CID75441562
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
SMILESCC(NCC1CCS(=O)(=O)CC1)c1c(F)cccc1F
InChIInChI=1S/C14H19F2NO2S/c1-10(14-12(15)3-2-4-13(14)16)17-9-11-5-7-20(18,19)8-6-11/h2-4,10-11,17H,5-9H2,1H3
InChIKeyUIVHBKKHZDXJGT-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 97108387
1-(2,6-difluorophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 54906872
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 61057423
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine
CID 99853737
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
2-(cyclopropylmethylamino)-N-[1-(2,6-difluorophenyl)ethyl]acetamide;hydrochloride
CID 119716489
(1R)-1-(2-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81379999
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine
CID 60942214
N-[(1-ethylpyrrolidin-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115710006
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
CID 97336049
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
The IUPAC name of 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine (CID 75441562) is 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine is CC(NCC1CCS(=O)(=O)CC1)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
The InChIKey is UIVHBKKHZDXJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-10(14-12(15)3-2-4-13(14)16)17-9-11-5-7-20(18,19)8-6-11/h2-4,10-11,17H,5-9H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine?
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine has a molecular weight of 303.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine is sourced from PubChem (CID 75441562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).