(E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine

C12H11BrF3N — CID 146293024

IUPAC(E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C(\C=C(/C)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrF3N/c1-8(12(14,15)16)7-11(17-2)9-3-5-10(13)6-4-9/h3-7H,1-2H3/b8-7+,17-11+
InChIKeyZNGJAQGAEHTZTL-NXFWIZADSA-N
MW306.13 g/mol
LogP4.38
Rot. Bonds2

About (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine

(E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine (PubChem CID 146293024) has the molecular formula C12H11BrF3N and a molecular weight of 306.13 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
PubChem CID146293024
Molecular FormulaC12H11BrF3N
Molecular Weight306.13 g/mol
Exact Mass305.00
IUPAC Name(E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C(\C=C(/C)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrF3N/c1-8(12(14,15)16)7-11(17-2)9-3-5-10(13)6-4-9/h3-7H,1-2H3/b8-7+,17-11+
InChIKeyZNGJAQGAEHTZTL-NXFWIZADSA-N
XLogP4.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
The IUPAC name of (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine (CID 146293024) is (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine.
What is the SMILES notation for (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
The canonical SMILES for (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine is C/N=C(\C=C(/C)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
The InChIKey is ZNGJAQGAEHTZTL-NXFWIZADSA-N. The full InChI is InChI=1S/C12H11BrF3N/c1-8(12(14,15)16)7-11(17-2)9-3-5-10(13)6-4-9/h3-7H,1-2H3/b8-7+,17-11+.
What are the key properties of (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine?
(E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine has a molecular weight of 306.13 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine is sourced from PubChem (CID 146293024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).