5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole

C13H11BrF3NO — CID 143640612

IUPAC5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole
SMILESCc1nc(C2=CC=C(C(F)(F)F)C=CC2)oc1CBr
InChIInChI=1S/C13H11BrF3NO/c1-8-11(7-14)19-12(18-8)9-3-2-4-10(6-5-9)13(15,16)17/h2,4-6H,3,7H2,1H3
InChIKeyAKSDLBHPAILRPY-UHFFFAOYSA-N
MW334.14 g/mol
LogP4.71
Rot. Bonds2

About 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole

5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole (PubChem CID 143640612) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole
PubChem CID143640612
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole
SMILESCc1nc(C2=CC=C(C(F)(F)F)C=CC2)oc1CBr
InChIInChI=1S/C13H11BrF3NO/c1-8-11(7-14)19-12(18-8)9-3-2-4-10(6-5-9)13(15,16)17/h2,4-6H,3,7H2,1H3
InChIKeyAKSDLBHPAILRPY-UHFFFAOYSA-N
XLogP4.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-5-methyl-1,3-oxazole
CID 142936356
5-(bromomethyl)-4-methyl-2-[(3E,5Z)-8,8,8-trifluoroocta-1,3,5-trien-4-yl]-1,3-oxazole
CID 143640541
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 142810880
4-ethyl-2-[(1Z,3E)-1-(1-fluorocyclopropyl)penta-1,3-dien-3-yl]-5-methyl-1,3-oxazole
CID 142936506
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,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole
CID 71034978
2-Cyclohepta-1,6-dien-1-yl-4-ethyl-5-methyl-1,3-oxazole
CID 123824548
2-Cyclohepta-1,4,6-trien-1-yl-4,5-dimethyl-1,3-oxazole
CID 141910093
2-Cyclohepta-1,3,6-trien-1-yl-4-ethenyl-5-methyl-1,3-oxazole
CID 141966105
4,5-bis(ethenyl)-2-[(2Z,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazole
CID 141971611
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole;ethane
CID 142810879

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole?
The IUPAC name of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole (CID 143640612) is 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole.
What is the SMILES notation for 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole?
The canonical SMILES for 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole is Cc1nc(C2=CC=C(C(F)(F)F)C=CC2)oc1CBr.
What is the InChIKey of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole?
The InChIKey is AKSDLBHPAILRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c1-8-11(7-14)19-12(18-8)9-3-2-4-10(6-5-9)13(15,16)17/h2,4-6H,3,7H2,1H3.
What are the key properties of 5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole?
5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole has a molecular weight of 334.14 g/mol, XLogP of 4.71, 2 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-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-1,3-oxazole is sourced from PubChem (CID 143640612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).