1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine

C15H21F2NO2S — CID 105190645

IUPAC1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
SMILESCCNC(Cc1c(F)cccc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21F2NO2S/c1-2-18-12(8-11-6-7-21(19,20)10-11)9-13-14(16)4-3-5-15(13)17/h3-5,11-12,18H,2,6-10H2,1H3
InChIKeyIBLRYHHJFAGWNY-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.31
Rot. Bonds6

About 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine

1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine (PubChem CID 105190645) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
PubChem CID105190645
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
SMILESCCNC(Cc1c(F)cccc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21F2NO2S/c1-2-18-12(8-11-6-7-21(19,20)10-11)9-13-14(16)4-3-5-15(13)17/h3-5,11-12,18H,2,6-10H2,1H3
InChIKeyIBLRYHHJFAGWNY-UHFFFAOYSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105117539
1-cycloheptyl-3-(2,6-difluorophenyl)-N-ethylpropan-2-amine
CID 114458172
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
1-(2,6-difluorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-2-amine
CID 114931834
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105105332
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 105091061
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 103043029
1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105137706
1-(2-chloro-6-fluorophenyl)-3-(3-ethoxycyclobutyl)-N-ethylpropan-2-amine
CID 103164119

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The IUPAC name of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine (CID 105190645) is 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine is CCNC(Cc1c(F)cccc1F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The InChIKey is IBLRYHHJFAGWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-2-18-12(8-11-6-7-21(19,20)10-11)9-13-14(16)4-3-5-15(13)17/h3-5,11-12,18H,2,6-10H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine has a molecular weight of 317.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine is sourced from PubChem (CID 105190645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).