3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline

C18H17BrF3N — CID 139541373

IUPAC3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline
SMILESC=C(Nc1c(C)cc(C)c(Br)c1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17BrF3N/c1-10-8-11(2)17(12(3)16(10)19)23-13(4)14-6-5-7-15(9-14)18(20,21)22/h5-9,23H,4H2,1-3H3
InChIKeyJOZRAHNIUKJKST-UHFFFAOYSA-N
MW384.24 g/mol
LogP6.48
Rot. Bonds3

About 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline

3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline (PubChem CID 139541373) has the molecular formula C18H17BrF3N and a molecular weight of 384.24 g/mol. Its IUPAC name is 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline.

Molecular Properties

Compound Name3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline
PubChem CID139541373
Molecular FormulaC18H17BrF3N
Molecular Weight384.24 g/mol
Exact Mass383.05
IUPAC Name3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline
SMILESC=C(Nc1c(C)cc(C)c(Br)c1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17BrF3N/c1-10-8-11(2)17(12(3)16(10)19)23-13(4)14-6-5-7-15(9-14)18(20,21)22/h5-9,23H,4H2,1-3H3
InChIKeyJOZRAHNIUKJKST-UHFFFAOYSA-N
XLogP6.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.24
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline?
The IUPAC name of 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline (CID 139541373) is 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline.
What is the SMILES notation for 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline?
The canonical SMILES for 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline is C=C(Nc1c(C)cc(C)c(Br)c1C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline?
The InChIKey is JOZRAHNIUKJKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N/c1-10-8-11(2)17(12(3)16(10)19)23-13(4)14-6-5-7-15(9-14)18(20,21)22/h5-9,23H,4H2,1-3H3.
What are the key properties of 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline?
3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline has a molecular weight of 384.24 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4,6-trimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]aniline is sourced from PubChem (CID 139541373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).