2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde

C6H4F3NO2 — CID 87957537

IUPAC2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde
SMILESCc1nc(C=O)c(C(F)(F)F)o1
InChIInChI=1S/C6H4F3NO2/c1-3-10-4(2-11)5(12-3)6(7,8)9/h2H,1H3
InChIKeyDBADGIZSFDFPKL-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.81
Rot. Bonds1

About 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde

2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 87957537) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde
PubChem CID87957537
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde
SMILESCc1nc(C=O)c(C(F)(F)F)o1
InChIInChI=1S/C6H4F3NO2/c1-3-10-4(2-11)5(12-3)6(7,8)9/h2H,1H3
InChIKeyDBADGIZSFDFPKL-UHFFFAOYSA-N
XLogP1.81
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-1,3-oxazole-4-carboxaldehyde
CID 7537478
3-(4,5-Dimethyl-1,3-oxazol-2-yl)-1,1,1-trifluoropropan-2-one
CID 486289
2,4-Dimethyl-oxazole-5-carbaldehyde
CID 10606742
5-Methyl-1,3-oxazole-4-carbaldehyde
CID 28951063
4,5-Dimethyl-2-(trifluoromethyl)oxazole
CID 14639803
2,4-Dimethyl-5-trifluoromethyloxazole
CID 60019988
5-(Difluoromethyl)-1,3-oxazole-4-carbaldehyde
CID 138991555
2-Methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 2726918
2-Trifluoromethyl-5-methyl-4-acetyl-oxazole
CID 19974323
1-(2-Methyl-5-trifluoromethyl-oxazol-4-yl)-ethanone
CID 57497166
2,5-Dimethyl-4-(trifluoromethyl)-1,3-oxazole
CID 59146359
Methyl 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
CID 59420120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde (CID 87957537) is 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde is Cc1nc(C=O)c(C(F)(F)F)o1.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is DBADGIZSFDFPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c1-3-10-4(2-11)5(12-3)6(7,8)9/h2H,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde?
2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 179.10 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 87957537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).