buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol

C18H14Br2F3NO2 — CID 143150420

IUPACbuta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
SMILESC=CC=C.Oc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C14H8Br2F3NO2.C4H6/c15-10-5-8(6-11(16)13(10)21)7-20-22-12-4-2-1-3-9(12)14(17,18)19;1-3-4-2/h1-7,21H;3-4H,1-2H2/b20-7+;
InChIKeyDNAVHDZLADVFHS-YYJLQXKGSA-N
MW493.12 g/mol
LogP6.71
Rot. Bonds4

About buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol

buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol (PubChem CID 143150420) has the molecular formula C18H14Br2F3NO2 and a molecular weight of 493.12 g/mol. Its IUPAC name is buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol.

Molecular Properties

Compound Namebuta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
PubChem CID143150420
Molecular FormulaC18H14Br2F3NO2
Molecular Weight493.12 g/mol
Exact Mass490.93
IUPAC Namebuta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
SMILESC=CC=C.Oc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C14H8Br2F3NO2.C4H6/c15-10-5-8(6-11(16)13(10)21)7-20-22-12-4-2-1-3-9(12)14(17,18)19;1-3-4-2/h1-7,21H;3-4H,1-2H2/b20-7+;
InChIKeyDNAVHDZLADVFHS-YYJLQXKGSA-N
XLogP6.71
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.12
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3,5-Dibromosalicylaldoxime
CID 548439
4-Bromo-2-{(E)-[((E)-2-{[(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino}ethyl)imino]methyl}phenol
CID 1676133
2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
CID 135421329
2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol
CID 135507486
2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol
CID 135481000
2,6-dibromo-4-[(E)-phenoxyiminomethyl]phenol
CID 135494554
3,5-Dibromo-4-hydroxy-benzaldehyde O-methyl-oxime
CID 136110929
2-bromo-6-[(E)-methoxyiminomethyl]-4-methylphenol
CID 136144112
(6Z)-4-Bromo-6-({2-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl}methylidene)cyclohexa-2,4-dien-1-one
CID 135573487
3,5-Dibromo-2-hydroxybenzaldehyde oxime
CID 135620029
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
3-Bromo-2-hydroxybenzaldehyde oxime
CID 136005220

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The IUPAC name of buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol (CID 143150420) is buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol.
What is the SMILES notation for buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The canonical SMILES for buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol is C=CC=C.Oc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The InChIKey is DNAVHDZLADVFHS-YYJLQXKGSA-N. The full InChI is InChI=1S/C14H8Br2F3NO2.C4H6/c15-10-5-8(6-11(16)13(10)21)7-20-22-12-4-2-1-3-9(12)14(17,18)19;1-3-4-2/h1-7,21H;3-4H,1-2H2/b20-7+;.
What are the key properties of buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol has a molecular weight of 493.12 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol is sourced from PubChem (CID 143150420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).