[4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene

C13H13BrF3N3 — CID 44579198

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
SMILESCN1CCC/C1=C\N=N\c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3/c1-20-6-2-3-10(20)8-18-19-9-4-5-12(14)11(7-9)13(15,16)17/h4-5,7-8H,2-3,6H2,1H3/b10-8+,19-18+
InChIKeyONFABYRXHXWMRN-KHTMJJOGSA-N
MW348.17 g/mol
LogP5.12
Rot. Bonds2

About [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene

[4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene (PubChem CID 44579198) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
PubChem CID44579198
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
SMILESCN1CCC/C1=C\N=N\c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3/c1-20-6-2-3-10(20)8-18-19-9-4-5-12(14)11(7-9)13(15,16)17/h4-5,7-8H,2-3,6H2,1H3/b10-8+,19-18+
InChIKeyONFABYRXHXWMRN-KHTMJJOGSA-N
XLogP5.12
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.17
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene (CID 44579198) is [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene is CN1CCC/C1=C\N=N\c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The InChIKey is ONFABYRXHXWMRN-KHTMJJOGSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-20-6-2-3-10(20)8-18-19-9-4-5-12(14)11(7-9)13(15,16)17/h4-5,7-8H,2-3,6H2,1H3/b10-8+,19-18+.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
[4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene has a molecular weight of 348.17 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene is sourced from PubChem (CID 44579198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).