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

C15H21F2NO2S — CID 105143646

IUPACN-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)c1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO2S/c1-2-6-18-15(8-11-5-7-21(19,20)10-11)13-4-3-12(16)9-14(13)17/h3-4,9,11,15,18H,2,5-8,10H2,1H3
InChIKeyQHFHMCKEFSOANV-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.83
Rot. Bonds6

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

N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine (PubChem CID 105143646) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
PubChem CID105143646
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC NameN-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)c1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO2S/c1-2-6-18-15(8-11-5-7-21(19,20)10-11)13-4-3-12(16)9-14(13)17/h3-4,9,11,15,18H,2,5-8,10H2,1H3
InChIKeyQHFHMCKEFSOANV-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105142731
N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 107130330
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
1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105117539
1-(2,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 62064444
N-[1-(2-bromo-4-fluorophenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863366
N-[1-(2,4-difluorophenyl)-2-methylsulfanylethyl]propan-1-amine
CID 62800720
1-(2,4-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 43496303

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine (CID 105143646) is N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine is CCCNC(CC1CCS(=O)(=O)C1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The InChIKey is QHFHMCKEFSOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-2-6-18-15(8-11-5-7-21(19,20)10-11)13-4-3-12(16)9-14(13)17/h3-4,9,11,15,18H,2,5-8,10H2,1H3.
What are the key properties of N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine has a molecular weight of 317.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105143646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).