N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine

C21H13F6NOS — CID 134528052

IUPACN-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine
SMILESCN(c1ccccc1OC(F)(F)F)c1cccc2c1sc1c(C(F)(F)F)cccc12
InChIInChI=1S/C21H13F6NOS/c1-28(15-9-2-3-11-17(15)29-21(25,26)27)16-10-5-7-13-12-6-4-8-14(20(22,23)24)18(12)30-19(13)16/h2-11H,1H3
InChIKeyRGDQKHPXNAMQAG-UHFFFAOYSA-N
MW441.40 g/mol
LogP7.74
Rot. Bonds3

About N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine

N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine (PubChem CID 134528052) has the molecular formula C21H13F6NOS and a molecular weight of 441.40 g/mol. Its IUPAC name is N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine
PubChem CID134528052
Molecular FormulaC21H13F6NOS
Molecular Weight441.40 g/mol
Exact Mass441.06
IUPAC NameN-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine
SMILESCN(c1ccccc1OC(F)(F)F)c1cccc2c1sc1c(C(F)(F)F)cccc12
InChIInChI=1S/C21H13F6NOS/c1-28(15-9-2-3-11-17(15)29-21(25,26)27)16-10-5-7-13-12-6-4-8-14(20(22,23)24)18(12)30-19(13)16/h2-11H,1H3
InChIKeyRGDQKHPXNAMQAG-UHFFFAOYSA-N
XLogP7.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine?
The IUPAC name of N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine (CID 134528052) is N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine?
The canonical SMILES for N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine is CN(c1ccccc1OC(F)(F)F)c1cccc2c1sc1c(C(F)(F)F)cccc12.
What is the InChIKey of N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine?
The InChIKey is RGDQKHPXNAMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NOS/c1-28(15-9-2-3-11-17(15)29-21(25,26)27)16-10-5-7-13-12-6-4-8-14(20(22,23)24)18(12)30-19(13)16/h2-11H,1H3.
What are the key properties of N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine?
N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine has a molecular weight of 441.40 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)dibenzothiophen-4-amine is sourced from PubChem (CID 134528052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).