5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline

C16H13BrF3N — CID 130241925

IUPAC5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline
SMILESC=CN(c1ccc(C(F)(F)F)cc1)c1cc(Br)ccc1C
InChIInChI=1S/C16H13BrF3N/c1-3-21(15-10-13(17)7-4-11(15)2)14-8-5-12(6-9-14)16(18,19)20/h3-10H,1H2,2H3
InChIKeyJIUGJLOWHXKHQD-UHFFFAOYSA-N
MW356.19 g/mol
LogP6.06
Rot. Bonds3

About 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline

5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 130241925) has the molecular formula C16H13BrF3N and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID130241925
Molecular FormulaC16H13BrF3N
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline
SMILESC=CN(c1ccc(C(F)(F)F)cc1)c1cc(Br)ccc1C
InChIInChI=1S/C16H13BrF3N/c1-3-21(15-10-13(17)7-4-11(15)2)14-8-5-12(6-9-14)16(18,19)20/h3-10H,1H2,2H3
InChIKeyJIUGJLOWHXKHQD-UHFFFAOYSA-N
XLogP6.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.19
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline (CID 130241925) is 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline is C=CN(c1ccc(C(F)(F)F)cc1)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is JIUGJLOWHXKHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N/c1-3-21(15-10-13(17)7-4-11(15)2)14-8-5-12(6-9-14)16(18,19)20/h3-10H,1H2,2H3.
What are the key properties of 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline?
5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 356.19 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethenyl-2-methyl-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 130241925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).