4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline

C13H14Br2F3NO — CID 18725504

IUPAC4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline
SMILESCCc1cc(OCC=C(Br)Br)cc(C(F)(F)F)c1NC
InChIInChI=1S/C13H14Br2F3NO/c1-3-8-6-9(20-5-4-11(14)15)7-10(12(8)19-2)13(16,17)18/h4,6-7,19H,3,5H2,1-2H3
InChIKeyNTFZLJJFPHMNOC-UHFFFAOYSA-N
MW417.06 g/mol
LogP5.32
Rot. Bonds5

About 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline

4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline (PubChem CID 18725504) has the molecular formula C13H14Br2F3NO and a molecular weight of 417.06 g/mol. Its IUPAC name is 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline
PubChem CID18725504
Molecular FormulaC13H14Br2F3NO
Molecular Weight417.06 g/mol
Exact Mass414.94
IUPAC Name4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline
SMILESCCc1cc(OCC=C(Br)Br)cc(C(F)(F)F)c1NC
InChIInChI=1S/C13H14Br2F3NO/c1-3-8-6-9(20-5-4-11(14)15)7-10(12(8)19-2)13(16,17)18/h4,6-7,19H,3,5H2,1-2H3
InChIKeyNTFZLJJFPHMNOC-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.06
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline?
The IUPAC name of 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline (CID 18725504) is 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline is CCc1cc(OCC=C(Br)Br)cc(C(F)(F)F)c1NC.
What is the InChIKey of 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline?
The InChIKey is NTFZLJJFPHMNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F3NO/c1-3-8-6-9(20-5-4-11(14)15)7-10(12(8)19-2)13(16,17)18/h4,6-7,19H,3,5H2,1-2H3.
What are the key properties of 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline?
4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline has a molecular weight of 417.06 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dibromoprop-2-enoxy)-2-ethyl-N-methyl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 18725504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).