2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole

C10H10BrFN2O — CID 146589116

IUPAC2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESC=C/C=C(Br)\C(=C/CF)c1nnc(C)o1
InChIInChI=1S/C10H10BrFN2O/c1-3-4-9(11)8(5-6-12)10-14-13-7(2)15-10/h3-5H,1,6H2,2H3/b8-5+,9-4+
InChIKeyAIBPDDXPVIMICE-CCMAPKILSA-N
MW273.11 g/mol
LogP3.20
Rot. Bonds4

About 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole

2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 146589116) has the molecular formula C10H10BrFN2O and a molecular weight of 273.11 g/mol. Its IUPAC name is 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID146589116
Molecular FormulaC10H10BrFN2O
Molecular Weight273.11 g/mol
Exact Mass272.00
IUPAC Name2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESC=C/C=C(Br)\C(=C/CF)c1nnc(C)o1
InChIInChI=1S/C10H10BrFN2O/c1-3-4-9(11)8(5-6-12)10-14-13-7(2)15-10/h3-5H,1,6H2,2H3/b8-5+,9-4+
InChIKeyAIBPDDXPVIMICE-CCMAPKILSA-N
XLogP3.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-5-[(Z)-pent-2-en-2-yl]-1,3,4-oxadiazole
CID 133679312
2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331096
2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
CID 162722599
2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
CID 170733959
2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3,4-oxadiazole
CID 17955419
Lithium 2-methyl-5-phenyl-1,3,4-oxadiazole
CID 59501365
(1E,3Z)-2-bromo-3-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)hexa-1,3,5-trien-1-amine
CID 88964856
2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole
CID 89143233
2-Hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
CID 123142500
2-Methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole
CID 123258191
2-Methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole
CID 123504577
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3,4-oxadiazole
CID 134485087

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole (CID 146589116) is 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole is C=C/C=C(Br)\C(=C/CF)c1nnc(C)o1.
What is the InChIKey of 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is AIBPDDXPVIMICE-CCMAPKILSA-N. The full InChI is InChI=1S/C10H10BrFN2O/c1-3-4-9(11)8(5-6-12)10-14-13-7(2)15-10/h3-5H,1,6H2,2H3/b8-5+,9-4+.
What are the key properties of 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 273.11 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 146589116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).