N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine

C13H17F2NO3S — CID 43101452

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO3S/c1-9(16-11-6-7-20(17,18)8-11)10-2-4-12(5-3-10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyMLXVFKIXFBFORU-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.13
Rot. Bonds5

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 43101452) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID43101452
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO3S/c1-9(16-11-6-7-20(17,18)8-11)10-2-4-12(5-3-10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3
InChIKeyMLXVFKIXFBFORU-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine (CID 43101452) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine is CC(NC1CCS(=O)(=O)C1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is MLXVFKIXFBFORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9(16-11-6-7-20(17,18)8-11)10-2-4-12(5-3-10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 305.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43101452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).