4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole

C12H9F3INOS — CID 68584018

IUPAC4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(SC(F)(F)F)cc2)nc1CI
InChIInChI=1S/C12H9F3INOS/c1-7-10(6-16)17-11(18-7)8-2-4-9(5-3-8)19-12(13,14)15/h2-5H,6H2,1H3
InChIKeyXMIRUUOOBKOTTD-UHFFFAOYSA-N
MW399.18 g/mol
LogP5.20
Rot. Bonds3

About 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole

4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole (PubChem CID 68584018) has the molecular formula C12H9F3INOS and a molecular weight of 399.18 g/mol. Its IUPAC name is 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole
PubChem CID68584018
Molecular FormulaC12H9F3INOS
Molecular Weight399.18 g/mol
Exact Mass398.94
IUPAC Name4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(SC(F)(F)F)cc2)nc1CI
InChIInChI=1S/C12H9F3INOS/c1-7-10(6-16)17-11(18-7)8-2-4-9(5-3-8)19-12(13,14)15/h2-5H,6H2,1H3
InChIKeyXMIRUUOOBKOTTD-UHFFFAOYSA-N
XLogP5.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.18
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-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-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10716348
2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole
CID 58951394
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine
CID 46344053
ethane;4-ethyl-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 142936013
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole
CID 57434504
4-(chloromethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 14479955
4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylaniline
CID 82087527
2-(4-tert-butylphenyl)-5-methyl-4-propyl-1,3-oxazole
CID 59026488
5-methyl-4-[(4-phenylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175236922
5-methyl-2-(4-methylsulfanylphenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazole
CID 56748791
4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
CID 53213346
[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate
CID 69217279

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole (CID 68584018) is 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole is Cc1oc(-c2ccc(SC(F)(F)F)cc2)nc1CI.
What is the InChIKey of 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole?
The InChIKey is XMIRUUOOBKOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3INOS/c1-7-10(6-16)17-11(18-7)8-2-4-9(5-3-8)19-12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole?
4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole has a molecular weight of 399.18 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 68584018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).