5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde

C16H12F3NO3S — CID 155413109

IUPAC5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)s1
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)15(22)8-14(20-23-15)11-3-1-10(2-4-11)7-12-5-6-13(9-21)24-12/h1-6,9,22H,7-8H2
InChIKeyYIQOYCAGWYTVOY-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.53
Rot. Bonds4

About 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde

5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde (PubChem CID 155413109) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde
PubChem CID155413109
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)s1
InChIInChI=1S/C16H12F3NO3S/c17-16(18,19)15(22)8-14(20-23-15)11-3-1-10(2-4-11)7-12-5-6-13(9-21)24-12/h1-6,9,22H,7-8H2
InChIKeyYIQOYCAGWYTVOY-UHFFFAOYSA-N
XLogP3.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde (CID 155413109) is 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde is O=Cc1ccc(Cc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)s1.
What is the InChIKey of 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde?
The InChIKey is YIQOYCAGWYTVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c17-16(18,19)15(22)8-14(20-23-15)11-3-1-10(2-4-11)7-12-5-6-13(9-21)24-12/h1-6,9,22H,7-8H2.
What are the key properties of 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde?
5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde has a molecular weight of 355.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 155413109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).