N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine

C15H20FNO2S — CID 79438276

IUPACN-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
SMILESO=S1(=O)CCC(C(CNC2CC2)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c16-13-3-1-11(2-4-13)15(9-17-14-5-6-14)12-7-8-20(18,19)10-12/h1-4,12,14-15,17H,5-10H2
InChIKeyXEBQRRKEKULLFS-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.10
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine

N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine (PubChem CID 79438276) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
PubChem CID79438276
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
SMILESO=S1(=O)CCC(C(CNC2CC2)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c16-13-3-1-11(2-4-13)15(9-17-14-5-6-14)12-7-8-20(18,19)10-12/h1-4,12,14-15,17H,5-10H2
InChIKeyXEBQRRKEKULLFS-UHFFFAOYSA-N
XLogP2.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79431591
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 79430969
N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79433164
3-(cyclopropylamino)-2-(4-fluorophenyl)propan-1-ol
CID 117244719
N-[2-cyclopropyl-2-(4-methylphenyl)ethyl]cyclopropanamine
CID 104819458
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 62529651
1-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 61057224
2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 79439602
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]cyclohexane-1-carboxamide
CID 61043138
1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol
CID 60910082

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine (CID 79438276) is N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine is O=S1(=O)CCC(C(CNC2CC2)c2ccc(F)cc2)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine?
The InChIKey is XEBQRRKEKULLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-13-3-1-11(2-4-13)15(9-17-14-5-6-14)12-7-8-20(18,19)10-12/h1-4,12,14-15,17H,5-10H2.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine?
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine has a molecular weight of 297.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine is sourced from PubChem (CID 79438276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).