6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

C19H10F5N3O2 — CID 118161840

IUPAC6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESFc1cc(C(F)(F)F)ccc1-c1cc2c(OCc3ncccn3)noc2cc1F
InChIInChI=1S/C19H10F5N3O2/c20-14-6-10(19(22,23)24)2-3-11(14)12-7-13-16(8-15(12)21)29-27-18(13)28-9-17-25-4-1-5-26-17/h1-8H,9H2
InChIKeyHNWQQABEYYDHOK-UHFFFAOYSA-N
MW407.30 g/mol
LogP5.16
Rot. Bonds4

About 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161840) has the molecular formula C19H10F5N3O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161840
Molecular FormulaC19H10F5N3O2
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESFc1cc(C(F)(F)F)ccc1-c1cc2c(OCc3ncccn3)noc2cc1F
InChIInChI=1S/C19H10F5N3O2/c20-14-6-10(19(22,23)24)2-3-11(14)12-7-13-16(8-15(12)21)29-27-18(13)28-9-17-25-4-1-5-26-17/h1-8H,9H2
InChIKeyHNWQQABEYYDHOK-UHFFFAOYSA-N
XLogP5.16
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine
CID 58688793
3-[2,4-Bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 67279013
4-[(5-Pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183275
7-[4-(2,2-Difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
CID 89478640
7-(4-Propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
CID 89478950
3-(4-Fluorophenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
CID 89479114
3-(5-Fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
CID 89479154
3-(4-Fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
CID 89479157
7-Pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
CID 89480540
7-(4-Chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
CID 89483705
3-(2-Methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
CID 89483706
3-(Pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-1,2-benzoxazole
CID 91810350

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161840) is 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is Fc1cc(C(F)(F)F)ccc1-c1cc2c(OCc3ncccn3)noc2cc1F.
What is the InChIKey of 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is HNWQQABEYYDHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5N3O2/c20-14-6-10(19(22,23)24)2-3-11(14)12-7-13-16(8-15(12)21)29-27-18(13)28-9-17-25-4-1-5-26-17/h1-8H,9H2.
What are the key properties of 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 407.30 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).