3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine

C15H21ClFNO2S — CID 103049620

IUPAC3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1cc(Cl)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClFNO2S/c1-2-18-9-13(11-5-6-21(19,20)10-11)7-12-8-14(16)3-4-15(12)17/h3-4,8,11,13,18H,2,5-7,9-10H2,1H3
InChIKeySPHNFHLZFSFTKZ-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.68
Rot. Bonds6

About 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine

3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (PubChem CID 103049620) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
PubChem CID103049620
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1cc(Cl)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClFNO2S/c1-2-18-9-13(11-5-6-21(19,20)10-11)7-12-8-14(16)3-4-15(12)17/h3-4,8,11,13,18H,2,5-7,9-10H2,1H3
InChIKeySPHNFHLZFSFTKZ-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (CID 103049620) is 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is CCNCC(Cc1cc(Cl)ccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The InChIKey is SPHNFHLZFSFTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-2-18-9-13(11-5-6-21(19,20)10-11)7-12-8-14(16)3-4-15(12)17/h3-4,8,11,13,18H,2,5-7,9-10H2,1H3.
What are the key properties of 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine has a molecular weight of 333.86 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 103049620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).