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

C15H21F2NO2S — CID 62529044

IUPAC3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1cccc(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21F2NO2S/c1-2-18-9-13(12-6-7-21(19,20)10-12)8-11-4-3-5-14(16)15(11)17/h3-5,12-13,18H,2,6-10H2,1H3
InChIKeyRIDJNOMDSSLTDL-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.17
Rot. Bonds6

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

3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (PubChem CID 62529044) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
PubChem CID62529044
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1cccc(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21F2NO2S/c1-2-18-9-13(12-6-7-21(19,20)10-12)8-11-4-3-5-14(16)15(11)17/h3-5,12-13,18H,2,6-10H2,1H3
InChIKeyRIDJNOMDSSLTDL-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 62528437
1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105137706
2-[(2,3-difluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 62528560
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052846
1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794224
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014281
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 62529651

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (CID 62529044) is 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is CCNCC(Cc1cccc(F)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The InChIKey is RIDJNOMDSSLTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-2-18-9-13(12-6-7-21(19,20)10-12)8-11-4-3-5-14(16)15(11)17/h3-5,12-13,18H,2,6-10H2,1H3.
What are the key properties of 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine has a molecular weight of 317.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 62529044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).