3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine

C14H19ClFNO2S — CID 103040977

IUPAC3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
SMILESCNCC(Cc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFNO2S/c1-17-8-12(11-4-5-20(18,19)9-11)6-10-2-3-14(16)13(15)7-10/h2-3,7,11-12,17H,4-6,8-9H2,1H3
InChIKeyCKFNZTGTFMYWSE-UHFFFAOYSA-N
MW319.83 g/mol
LogP2.29
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine

3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine (PubChem CID 103040977) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
PubChem CID103040977
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
SMILESCNCC(Cc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFNO2S/c1-17-8-12(11-4-5-20(18,19)9-11)6-10-2-3-14(16)13(15)7-10/h2-3,7,11-12,17H,4-6,8-9H2,1H3
InChIKeyCKFNZTGTFMYWSE-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine (CID 103040977) is 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine is CNCC(Cc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
The InChIKey is CKFNZTGTFMYWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-17-8-12(11-4-5-20(18,19)9-11)6-10-2-3-14(16)13(15)7-10/h2-3,7,11-12,17H,4-6,8-9H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine?
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine has a molecular weight of 319.83 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 103040977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).