3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C16H11F5N2O2 — CID 155412924

IUPAC3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3ccc(F)nc3F)cc2)=NO1
InChIInChI=1S/C16H11F5N2O2/c17-13-6-5-11(14(18)22-13)7-9-1-3-10(4-2-9)12-8-15(24,25-23-12)16(19,20)21/h1-6,24H,7-8H2
InChIKeyOAVNGHMJUURVFV-UHFFFAOYSA-N
MW358.27 g/mol
LogP3.33
Rot. Bonds3

About 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155412924) has the molecular formula C16H11F5N2O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155412924
Molecular FormulaC16H11F5N2O2
Molecular Weight358.27 g/mol
Exact Mass358.07
IUPAC Name3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3ccc(F)nc3F)cc2)=NO1
InChIInChI=1S/C16H11F5N2O2/c17-13-6-5-11(14(18)22-13)7-9-1-3-10(4-2-9)12-8-15(24,25-23-12)16(19,20)21/h1-6,24H,7-8H2
InChIKeyOAVNGHMJUURVFV-UHFFFAOYSA-N
XLogP3.33
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(methoxymethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744106
5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophene-2-carbaldehyde
CID 155413109
3-[4-[[(4-methylphenyl)methylamino]methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 59652618
(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1364720
4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzaldehyde
CID 155412938
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155412880
1-[5-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]thiophen-2-yl]ethanone
CID 175726499
3-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 142608931
3-[4-[(2-phenylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413393
1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 59652493
3-(4-thiophen-3-ylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155413892

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155412924) is 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(Cc3ccc(F)nc3F)cc2)=NO1.
What is the InChIKey of 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is OAVNGHMJUURVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O2/c17-13-6-5-11(14(18)22-13)7-9-1-3-10(4-2-9)12-8-15(24,25-23-12)16(19,20)21/h1-6,24H,7-8H2.
What are the key properties of 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 358.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-difluoro-3-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155412924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).