3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole

C19H11F4N3O2 — CID 89479114

IUPAC3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
SMILESFc1ccc(-c2noc3c(-c4cncnc4OCC(F)(F)F)cccc23)cc1
InChIInChI=1S/C19H11F4N3O2/c20-12-6-4-11(5-7-12)16-14-3-1-2-13(17(14)28-26-16)15-8-24-10-25-18(15)27-9-19(21,22)23/h1-8,10H,9H2
InChIKeyQZEFUIAXZVCQHH-UHFFFAOYSA-N
MW389.31 g/mol
LogP5.03
Rot. Bonds4

About 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole

3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole (PubChem CID 89479114) has the molecular formula C19H11F4N3O2 and a molecular weight of 389.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
PubChem CID89479114
Molecular FormulaC19H11F4N3O2
Molecular Weight389.31 g/mol
Exact Mass389.08
IUPAC Name3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
SMILESFc1ccc(-c2noc3c(-c4cncnc4OCC(F)(F)F)cccc23)cc1
InChIInChI=1S/C19H11F4N3O2/c20-12-6-4-11(5-7-12)16-14-3-1-2-13(17(14)28-26-16)15-8-24-10-25-18(15)27-9-19(21,22)23/h1-8,10H,9H2
InChIKeyQZEFUIAXZVCQHH-UHFFFAOYSA-N
XLogP5.03
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Methylpyrimidin-5-yl)-3-phenyl-1,2-benzoxazole
CID 71544263
3-Pyrazin-2-yl-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
CID 71544319
N-[(2-ethoxyphenyl)methyl]-3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16023256
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
CID 134149984
(R)-1-[3-(6-fluoro-benzo[d]isoxazol-3-yl)-phenoxy]-3-(4-pyrimidin-2-yl-piperazin-1-yl)-propan-2-ol
CID 9868330
(2S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 9955343
6-Fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
1-[3-(6-Fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 17906274
6-Fluoro-3-[1-(1-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 21960042
5-(3-(Difluoromethoxy)phenyl)-3-(pyrimidin-5-yl)isoxazole
CID 44546485
5-[1-Benzofuran-2-yl-fluoro-(4-fluorophenyl)methyl]pyrimidine
CID 54314850
5-[1-Benzofuran-2-yl-(2,4-difluorophenyl)-fluoromethyl]pyrimidine
CID 54417190

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The IUPAC name of 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole (CID 89479114) is 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The canonical SMILES for 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole is Fc1ccc(-c2noc3c(-c4cncnc4OCC(F)(F)F)cccc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The InChIKey is QZEFUIAXZVCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N3O2/c20-12-6-4-11(5-7-12)16-14-3-1-2-13(17(14)28-26-16)15-8-24-10-25-18(15)27-9-19(21,22)23/h1-8,10H,9H2.
What are the key properties of 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole has a molecular weight of 389.31 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole is sourced from PubChem (CID 89479114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).