4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol

C12H9F4NO2 — CID 762945

IUPAC4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2cc(C(F)(F)C(F)F)no2)c1
InChIInChI=1S/C12H9F4NO2/c1-6-2-3-8(18)7(4-6)9-5-10(17-19-9)12(15,16)11(13)14/h2-5,11,18H,1H3
InChIKeyPWZMDKNCLKKEGW-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.71
Rot. Bonds3

About 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol

4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol (PubChem CID 762945) has the molecular formula C12H9F4NO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol
PubChem CID762945
Molecular FormulaC12H9F4NO2
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Name4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2cc(C(F)(F)C(F)F)no2)c1
InChIInChI=1S/C12H9F4NO2/c1-6-2-3-8(18)7(4-6)9-5-10(17-19-9)12(15,16)11(13)14/h2-5,11,18H,1H3
InChIKeyPWZMDKNCLKKEGW-UHFFFAOYSA-N
XLogP3.71
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol?
The IUPAC name of 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol (CID 762945) is 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol.
What is the SMILES notation for 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol?
The canonical SMILES for 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol is Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)no2)c1.
What is the InChIKey of 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol?
The InChIKey is PWZMDKNCLKKEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO2/c1-6-2-3-8(18)7(4-6)9-5-10(17-19-9)12(15,16)11(13)14/h2-5,11,18H,1H3.
What are the key properties of 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol?
4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol has a molecular weight of 275.20 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(1,1,2,2-tetrafluoroethyl)-1,2-oxazol-5-yl]phenol is sourced from PubChem (CID 762945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).