N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine

C21H16F3NS — CID 23593248

IUPACN,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine
SMILESCc1ccc2c(c1)sc1cc(N(C)c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C21H16F3NS/c1-13-6-8-17-18-9-7-16(12-20(18)26-19(17)10-13)25(2)15-5-3-4-14(11-15)21(22,23)24/h3-12H,1-2H3
InChIKeyLWUDHSXSPKSAJP-UHFFFAOYSA-N
MW371.43 g/mol
LogP7.15
Rot. Bonds2

About N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine

N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine (PubChem CID 23593248) has the molecular formula C21H16F3NS and a molecular weight of 371.43 g/mol. Its IUPAC name is N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine
PubChem CID23593248
Molecular FormulaC21H16F3NS
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC NameN,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine
SMILESCc1ccc2c(c1)sc1cc(N(C)c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C21H16F3NS/c1-13-6-8-17-18-9-7-16(12-20(18)26-19(17)10-13)25(2)15-5-3-4-14(11-15)21(22,23)24/h3-12H,1-2H3
InChIKeyLWUDHSXSPKSAJP-UHFFFAOYSA-N
XLogP7.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine (CID 23593248) is N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine is Cc1ccc2c(c1)sc1cc(N(C)c3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine?
The InChIKey is LWUDHSXSPKSAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NS/c1-13-6-8-17-18-9-7-16(12-20(18)26-19(17)10-13)25(2)15-5-3-4-14(11-15)21(22,23)24/h3-12H,1-2H3.
What are the key properties of N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine?
N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine has a molecular weight of 371.43 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 23593248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).