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

C22H18F3NOS — CID 138651787

IUPAC6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCCc1cccc2c1sc1c(N(C)c3ccc(OC(F)(F)F)cc3)cccc12
InChIInChI=1S/C22H18F3NOS/c1-3-14-6-4-7-17-18-8-5-9-19(21(18)28-20(14)17)26(2)15-10-12-16(13-11-15)27-22(23,24)25/h4-13H,3H2,1-2H3
InChIKeyPGTGZRJRVBQKCT-UHFFFAOYSA-N
MW401.45 g/mol
LogP7.28
Rot. Bonds4

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

6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (PubChem CID 138651787) has the molecular formula C22H18F3NOS and a molecular weight of 401.45 g/mol. Its IUPAC name is 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound Name6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
PubChem CID138651787
Molecular FormulaC22H18F3NOS
Molecular Weight401.45 g/mol
Exact Mass401.11
IUPAC Name6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine
SMILESCCc1cccc2c1sc1c(N(C)c3ccc(OC(F)(F)F)cc3)cccc12
InChIInChI=1S/C22H18F3NOS/c1-3-14-6-4-7-17-18-8-5-9-19(21(18)28-20(14)17)26(2)15-10-12-16(13-11-15)27-22(23,24)25/h4-13H,3H2,1-2H3
InChIKeyPGTGZRJRVBQKCT-UHFFFAOYSA-N
XLogP7.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The IUPAC name of 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine (CID 138651787) is 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is CCc1cccc2c1sc1c(N(C)c3ccc(OC(F)(F)F)cc3)cccc12.
What is the InChIKey of 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
The InChIKey is PGTGZRJRVBQKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NOS/c1-3-14-6-4-7-17-18-8-5-9-19(21(18)28-20(14)17)26(2)15-10-12-16(13-11-15)27-22(23,24)25/h4-13H,3H2,1-2H3.
What are the key properties of 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine?
6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine has a molecular weight of 401.45 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 138651787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).