N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine

C16H9F6NO2S — CID 134139644

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine
SMILESO=S1(=O)C=Cc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C16H9F6NO2S/c17-15(18,19)10-6-11(16(20,21)22)8-12(7-10)23-13-3-1-2-9-4-5-26(24,25)14(9)13/h1-8,23H
InChIKeyAMHODIWIUSTYJT-UHFFFAOYSA-N
MW393.31 g/mol
LogP5.23
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine

N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine (PubChem CID 134139644) has the molecular formula C16H9F6NO2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine
PubChem CID134139644
Molecular FormulaC16H9F6NO2S
Molecular Weight393.31 g/mol
Exact Mass393.03
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine
SMILESO=S1(=O)C=Cc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C16H9F6NO2S/c17-15(18,19)10-6-11(16(20,21)22)8-12(7-10)23-13-3-1-2-9-4-5-26(24,25)14(9)13/h1-8,23H
InChIKeyAMHODIWIUSTYJT-UHFFFAOYSA-N
XLogP5.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine (CID 134139644) is N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine is O=S1(=O)C=Cc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine?
The InChIKey is AMHODIWIUSTYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO2S/c17-15(18,19)10-6-11(16(20,21)22)8-12(7-10)23-13-3-1-2-9-4-5-26(24,25)14(9)13/h1-8,23H.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine has a molecular weight of 393.31 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1-benzothiophen-7-amine is sourced from PubChem (CID 134139644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).