N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine

C16H24FNO2S — CID 107130330

IUPACN-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)c1ccc(C)c(F)c1
InChIInChI=1S/C16H24FNO2S/c1-3-7-18-16(9-13-6-8-21(19,20)11-13)14-5-4-12(2)15(17)10-14/h4-5,10,13,16,18H,3,6-9,11H2,1-2H3
InChIKeyBPZCGXFSYJSESG-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.00
Rot. Bonds6

About N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine

N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine (PubChem CID 107130330) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
PubChem CID107130330
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)c1ccc(C)c(F)c1
InChIInChI=1S/C16H24FNO2S/c1-3-7-18-16(9-13-6-8-21(19,20)11-13)14-5-4-12(2)15(17)10-14/h4-5,10,13,16,18H,3,6-9,11H2,1-2H3
InChIKeyBPZCGXFSYJSESG-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351
N-[2-(1,1-dioxothiolan-3-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105142731
N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105143646
N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
2-cyclopropyl-N-ethyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 64906377
N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 106647878
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
[2-(1,1-dioxothiolan-3-yl)-1-(5-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105302170
N-[1-(4-chloro-3-fluorophenyl)-2-cyclobutylethyl]propan-1-amine
CID 107993397
N-[2-cyclohexyl-1-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 43493979
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine (CID 107130330) is N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine is CCCNC(CC1CCS(=O)(=O)C1)c1ccc(C)c(F)c1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The InChIKey is BPZCGXFSYJSESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-3-7-18-16(9-13-6-8-21(19,20)11-13)14-5-4-12(2)15(17)10-14/h4-5,10,13,16,18H,3,6-9,11H2,1-2H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine has a molecular weight of 313.44 g/mol, XLogP of 3.00, 6 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)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107130330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).