2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde

C15H8F3NO2 — CID 145125429

IUPAC2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)11-4-2-10(3-5-11)14-19-12-7-9(8-20)1-6-13(12)21-14/h1-8H
InChIKeyKKQKDAZMXVJMJU-UHFFFAOYSA-N
MW291.23 g/mol
LogP4.33
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde

2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde (PubChem CID 145125429) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
PubChem CID145125429
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
SMILESO=Cc1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)11-4-2-10(3-5-11)14-19-12-7-9(8-20)1-6-13(12)21-14/h1-8H
InChIKeyKKQKDAZMXVJMJU-UHFFFAOYSA-N
XLogP4.33
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.33
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-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde
CID 82159693
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703
2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10667776
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158868
2-amino-1,3-benzoxazole-5-carbaldehyde
CID 75488501
3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
CID 21105734
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
2-(4-chlorophenyl)-1,3-benzoxazole-6-carbaldehyde
CID 12703739
4-(6-fluoro-1,3-benzoxazol-2-yl)benzaldehyde
CID 142573895
5-(1,1,2,2,2-pentafluoroethyl)-2-pyridin-4-yl-1,3-benzoxazole
CID 86651046
2,6-bis[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 102140066

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde (CID 145125429) is 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde is O=Cc1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is KKQKDAZMXVJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-15(17,18)11-4-2-10(3-5-11)14-19-12-7-9(8-20)1-6-13(12)21-14/h1-8H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 291.23 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 145125429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).