1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine

C13H17F2NO2S — CID 105137706

IUPAC1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
SMILESNC(Cc1cccc(F)c1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO2S/c14-12-3-1-2-10(13(12)15)7-11(16)6-9-4-5-19(17,18)8-9/h1-3,9,11H,4-8,16H2
InChIKeyNRLHZJICHXTDLX-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.66
Rot. Bonds4

About 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine

1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine (PubChem CID 105137706) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
PubChem CID105137706
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
SMILESNC(Cc1cccc(F)c1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO2S/c14-12-3-1-2-10(13(12)15)7-11(16)6-9-4-5-19(17,18)8-9/h1-3,9,11H,4-8,16H2
InChIKeyNRLHZJICHXTDLX-UHFFFAOYSA-N
XLogP1.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine
CID 105107411
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
CID 115958816
1-(2,3-difluorophenyl)-3-(2,6-difluorophenyl)propan-2-amine
CID 115845161
3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529044
[2-(1,1-dioxothiolan-3-yl)-1-(2,3,4-trifluorophenyl)ethyl]hydrazine
CID 105305688
N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645
1-(3-chloro-2-fluorophenyl)-3-cyclobutylpropan-2-amine
CID 82806050
1-(2,3-dichlorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 107311717
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 106649857

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine?
The IUPAC name of 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine (CID 105137706) is 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine is NC(Cc1cccc(F)c1F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine?
The InChIKey is NRLHZJICHXTDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c14-12-3-1-2-10(13(12)15)7-11(16)6-9-4-5-19(17,18)8-9/h1-3,9,11H,4-8,16H2.
What are the key properties of 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine?
1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine has a molecular weight of 289.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine is sourced from PubChem (CID 105137706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).