N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine

C12H13F4NO2S — CID 63037005

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C12H13F4NO2S/c13-10-2-1-8(12(14,15)16)7-11(10)17-9-3-5-20(18,19)6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyGFFUSZBWTWFZHK-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.83
Rot. Bonds2

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine

N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine (PubChem CID 63037005) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
PubChem CID63037005
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C12H13F4NO2S/c13-10-2-1-8(12(14,15)16)7-11(10)17-9-3-5-20(18,19)6-4-9/h1-2,7,9,17H,3-6H2
InChIKeyGFFUSZBWTWFZHK-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine (CID 63037005) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(Nc2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
The InChIKey is GFFUSZBWTWFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2S/c13-10-2-1-8(12(14,15)16)7-11(10)17-9-3-5-20(18,19)6-4-9/h1-2,7,9,17H,3-6H2.
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine has a molecular weight of 311.30 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 63037005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).