5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole

C13H13BrF3NO — CID 143640541

IUPAC5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C/C=C(\C=C/CC(F)(F)F)c1nc(C)c(CBr)o1
InChIInChI=1S/C13H13BrF3NO/c1-3-5-10(6-4-7-13(15,16)17)12-18-9(2)11(8-14)19-12/h3-6H,1,7-8H2,2H3/b6-4-,10-5+
InChIKeySZVIBRRBMLDLSH-KNVSICBPSA-N
MW336.15 g/mol
LogP4.96
Rot. Bonds5

About 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole

5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole (PubChem CID 143640541) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole
PubChem CID143640541
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C/C=C(\C=C/CC(F)(F)F)c1nc(C)c(CBr)o1
InChIInChI=1S/C13H13BrF3NO/c1-3-5-10(6-4-7-13(15,16)17)12-18-9(2)11(8-14)19-12/h3-6H,1,7-8H2,2H3/b6-4-,10-5+
InChIKeySZVIBRRBMLDLSH-KNVSICBPSA-N
XLogP4.96
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(Bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole
CID 143640612
5-ethenyl-2-propan-2-yl-4-[(1Z,3E)-5,5,5-trifluoropenta-1,3-dienyl]-1,3-oxazole
CID 167089457
(E)-2-methyl-4-[5-methyl-4-(trifluoromethyl)-1,3-oxazol-2-yl]but-3-en-2-ol
CID 169163187
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 142810880
4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-oxazole
CID 149289412
4,5-Dimethyl-2-[3-(trifluoromethyl)benzene-5-id-1-yl]-1,3-oxazole;fermium
CID 162549856
4,5-dimethyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazole
CID 57753796
2-[(E)-hex-2-en-2-yl]-4,5-dimethyl-1,3-oxazole
CID 57753798
4,5-dimethyl-2-[(E)-pent-1-enyl]-1,3-oxazole
CID 57753807
4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole
CID 71034978
2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole
CID 89003626
4-(Iodomethyl)-5-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
CID 89185474

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole?
The IUPAC name of 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole (CID 143640541) is 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole.
What is the SMILES notation for 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole?
The canonical SMILES for 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole is C=C/C=C(\C=C/CC(F)(F)F)c1nc(C)c(CBr)o1.
What is the InChIKey of 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole?
The InChIKey is SZVIBRRBMLDLSH-KNVSICBPSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c1-3-5-10(6-4-7-13(15,16)17)12-18-9(2)11(8-14)19-12/h3-6H,1,7-8H2,2H3/b6-4-,10-5+.
What are the key properties of 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole?
5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole has a molecular weight of 336.15 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole is sourced from PubChem (CID 143640541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).