N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine

C12H15F2NO3S — CID 55167560

IUPACN-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2cc(F)ccc2F)C1
InChIInChI=1S/C12H15F2NO3S/c13-9-1-2-11(14)12(7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2
InChIKeyVUKBTJDLTNSQSK-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.12
Rot. Bonds5

About N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine

N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 55167560) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID55167560
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC NameN-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2cc(F)ccc2F)C1
InChIInChI=1S/C12H15F2NO3S/c13-9-1-2-11(14)12(7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2
InChIKeyVUKBTJDLTNSQSK-UHFFFAOYSA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromo-4-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 83234428
N-[3-(2,5-difluorophenoxy)propyl]cyclohexanamine
CID 63273078
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 82726781
N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 62598403
1,1-dioxo-N-[2-(2-prop-2-enylphenoxy)ethyl]thiolan-3-amine
CID 62584532
N-[2-(2-fluoro-5-methylphenoxy)ethyl]cyclopentanamine
CID 64854315
N-(cyclopropylmethyl)-2-(2,5-difluorophenoxy)ethanamine
CID 63273332
N-[2-(2,4-difluorophenoxy)ethyl]cyclopentanamine
CID 62570847
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N-(dicyclopropylmethyl)-2-(2,5-difluorophenoxy)ethanamine
CID 63273198
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine (CID 55167560) is N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCOc2cc(F)ccc2F)C1.
What is the InChIKey of N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is VUKBTJDLTNSQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-9-1-2-11(14)12(7-9)18-5-4-15-10-3-6-19(16,17)8-10/h1-2,7,10,15H,3-6,8H2.
What are the key properties of N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 291.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 55167560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).