N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine

C15H8BrClF3NO2 — CID 171982695

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine
SMILESFC(F)(F)c1cc(/N=C/c2cc3c(cc2Cl)OCO3)ccc1Br
InChIInChI=1S/C15H8BrClF3NO2/c16-11-2-1-9(4-10(11)15(18,19)20)21-6-8-3-13-14(5-12(8)17)23-7-22-13/h1-6H,7H2/b21-6+
InChIKeySYNJEGHLLMGPHQ-AERZKKPOSA-N
MW406.59 g/mol
LogP5.60
Rot. Bonds2

About N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine

N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 171982695) has the molecular formula C15H8BrClF3NO2 and a molecular weight of 406.59 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine
PubChem CID171982695
Molecular FormulaC15H8BrClF3NO2
Molecular Weight406.59 g/mol
Exact Mass404.94
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine
SMILESFC(F)(F)c1cc(/N=C/c2cc3c(cc2Cl)OCO3)ccc1Br
InChIInChI=1S/C15H8BrClF3NO2/c16-11-2-1-9(4-10(11)15(18,19)20)21-6-8-3-13-14(5-12(8)17)23-7-22-13/h1-6H,7H2/b21-6+
InChIKeySYNJEGHLLMGPHQ-AERZKKPOSA-N
XLogP5.60
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126040550
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 135595594
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126102016
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
CID 157094804
3-chloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 154190515
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one
CID 159744693
4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1028419

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine (CID 171982695) is N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine is FC(F)(F)c1cc(/N=C/c2cc3c(cc2Cl)OCO3)ccc1Br.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is SYNJEGHLLMGPHQ-AERZKKPOSA-N. The full InChI is InChI=1S/C15H8BrClF3NO2/c16-11-2-1-9(4-10(11)15(18,19)20)21-6-8-3-13-14(5-12(8)17)23-7-22-13/h1-6H,7H2/b21-6+.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 406.59 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-(6-chloro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 171982695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).