3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C15H12F3NO2S — CID 155412761

IUPAC3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3cccs3)cc2)=NO1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)14(20)9-13(19-21-14)11-5-3-10(4-6-11)8-12-2-1-7-22-12/h1-7,20H,8-9H2
InChIKeyNGAQTBJXZTZZTF-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.71
Rot. Bonds3

About 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155412761) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155412761
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3cccs3)cc2)=NO1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)14(20)9-13(19-21-14)11-5-3-10(4-6-11)8-12-2-1-7-22-12/h1-7,20H,8-9H2
InChIKeyNGAQTBJXZTZZTF-UHFFFAOYSA-N
XLogP3.71
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Butanone, 3-hydroxy-1-(2-thienyl)-4,4,4-trifluoro-3-trifluoromethyl-, oxime
CID 5383032
3-(2-Thienyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol
CID 616925
(4E)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol
CID 5362284
(2R)-1,1,1-trifluoro-2-phenyl-3-[(E)-1-thiophen-2-ylethylideneamino]oxypropan-2-ol
CID 168351940
(4E)-4-[4-(5-fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid
CID 22457839
3-Thien-3-yl-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol
CID 44121753
4-[4-(5-Fluorothiophen-2-yl)phenyl]-4-hydroxyiminobutanoic acid
CID 73886816
(4Z)-4-hydroxyimino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid
CID 88138126
(4Z)-4-hydroxyimino-4-[4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]butanoic acid
CID 88139443
5-[(2-fluorophenyl)methylsulfanylmethyl]-5-methyl-3-(3-methylthiophen-2-yl)-4H-1,2-oxazole
CID 140197507
5-[(3-fluorophenyl)methylsulfanylmethyl]-5-methyl-3-(3-methylthiophen-2-yl)-4H-1,2-oxazole
CID 140197531
5-[(4-fluorophenyl)methylsulfanylmethyl]-5-methyl-3-(3-methylthiophen-2-yl)-4H-1,2-oxazole
CID 140197541

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155412761) is 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(Cc3cccs3)cc2)=NO1.
What is the InChIKey of 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is NGAQTBJXZTZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c16-15(17,18)14(20)9-13(19-21-14)11-5-3-10(4-6-11)8-12-2-1-7-22-12/h1-7,20H,8-9H2.
What are the key properties of 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 327.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiophen-2-ylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155412761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).