2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine

C16H24FNO2S — CID 62529651

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24FNO2S/c1-12(2)18-10-15(14-7-8-21(19,20)11-14)9-13-3-5-16(17)6-4-13/h3-6,12,14-15,18H,7-11H2,1-2H3
InChIKeyIMIRQNSLQOUJBJ-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.42
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine

2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine (PubChem CID 62529651) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
PubChem CID62529651
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24FNO2S/c1-12(2)18-10-15(14-7-8-21(19,20)11-14)9-13-3-5-16(17)6-4-13/h3-6,12,14-15,18H,7-11H2,1-2H3
InChIKeyIMIRQNSLQOUJBJ-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729604
3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62531048
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
CID 65097119
3-(4-bromophenyl)-2-cyclopentyl-N-propan-2-ylpropan-1-amine
CID 82933194
N-[2-cyclopropyl-3-(4-fluorophenyl)propyl]-2-methylpropan-1-amine
CID 113456650
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine (CID 62529651) is 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine is CC(C)NCC(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is IMIRQNSLQOUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-12(2)18-10-15(14-7-8-21(19,20)11-14)9-13-3-5-16(17)6-4-13/h3-6,12,14-15,18H,7-11H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine?
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 313.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62529651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).