(3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene

C13H16BrF3N2 — CID 132545729

IUPAC(3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene
SMILESCCCCC(CC(F)(F)F)/N=N/c1cccc(Br)c1
InChIInChI=1S/C13H16BrF3N2/c1-2-3-6-12(9-13(15,16)17)19-18-11-7-4-5-10(14)8-11/h4-5,7-8,12H,2-3,6,9H2,1H3/b19-18+
InChIKeyJGXUSUMJLFJMRA-VHEBQXMUSA-N
MW337.18 g/mol
LogP6.04
Rot. Bonds6

About (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene

(3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene (PubChem CID 132545729) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene.

Molecular Properties

Compound Name(3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene
PubChem CID132545729
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name(3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene
SMILESCCCCC(CC(F)(F)F)/N=N/c1cccc(Br)c1
InChIInChI=1S/C13H16BrF3N2/c1-2-3-6-12(9-13(15,16)17)19-18-11-7-4-5-10(14)8-11/h4-5,7-8,12H,2-3,6,9H2,1H3/b19-18+
InChIKeyJGXUSUMJLFJMRA-VHEBQXMUSA-N
XLogP6.04
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.18
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)-[4-(trifluoromethyl)phenyl]diazene
CID 86246481
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CID 62602572
2-N-(3-bromophenyl)hexane-1,2-diamine
CID 65377694
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
3-[(3-bromophenyl)methyl]pentan-3-amine
CID 60799234
1-bromo-3-(1-bromoheptan-2-yl)benzene
CID 79433772
1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene
CID 116993062
(3-bromophenyl)-(2-methylphenyl)diazene
CID 563793
1-(3-bromophenyl)-N-propan-2-ylhexan-2-amine
CID 79412796
N-[(1R)-1-(3-bromophenyl)ethyl]heptan-3-amine
CID 81382746

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene?
The IUPAC name of (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene (CID 132545729) is (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene.
What is the SMILES notation for (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene?
The canonical SMILES for (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene is CCCCC(CC(F)(F)F)/N=N/c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene?
The InChIKey is JGXUSUMJLFJMRA-VHEBQXMUSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-2-3-6-12(9-13(15,16)17)19-18-11-7-4-5-10(14)8-11/h4-5,7-8,12H,2-3,6,9H2,1H3/b19-18+.
What are the key properties of (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene?
(3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene has a molecular weight of 337.18 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(1,1,1-trifluoroheptan-3-yl)diazene is sourced from PubChem (CID 132545729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).