N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine

C13H17F2NO4S — CID 43406558

IUPACN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1cccc(CNC2CCS(=O)(=O)C2)c1OC(F)F
InChIInChI=1S/C13H17F2NO4S/c1-19-11-4-2-3-9(12(11)20-13(14)15)7-16-10-5-6-21(17,18)8-10/h2-4,10,13,16H,5-8H2,1H3
InChIKeyUSAKPXSIADHDEF-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.57
Rot. Bonds6

About N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine

N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43406558) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID43406558
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1cccc(CNC2CCS(=O)(=O)C2)c1OC(F)F
InChIInChI=1S/C13H17F2NO4S/c1-19-11-4-2-3-9(12(11)20-13(14)15)7-16-10-5-6-21(17,18)8-10/h2-4,10,13,16H,5-8H2,1H3
InChIKeyUSAKPXSIADHDEF-UHFFFAOYSA-N
XLogP1.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine (CID 43406558) is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine is COc1cccc(CNC2CCS(=O)(=O)C2)c1OC(F)F.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is USAKPXSIADHDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-19-11-4-2-3-9(12(11)20-13(14)15)7-16-10-5-6-21(17,18)8-10/h2-4,10,13,16H,5-8H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine?
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 321.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43406558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).