7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole

C17H13BrF3NO2 — CID 151718922

IUPAC7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
SMILESCC(C)c1nc2c(Oc3ccc(C(F)(F)F)cc3)ccc(Br)c2o1
InChIInChI=1S/C17H13BrF3NO2/c1-9(2)16-22-14-13(8-7-12(18)15(14)24-16)23-11-5-3-10(4-6-11)17(19,20)21/h3-9H,1-2H3
InChIKeyRIDROLZNWRDWRJ-UHFFFAOYSA-N
MW400.19 g/mol
LogP6.52
Rot. Bonds3

About 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole

7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole (PubChem CID 151718922) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
PubChem CID151718922
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
SMILESCC(C)c1nc2c(Oc3ccc(C(F)(F)F)cc3)ccc(Br)c2o1
InChIInChI=1S/C17H13BrF3NO2/c1-9(2)16-22-14-13(8-7-12(18)15(14)24-16)23-11-5-3-10(4-6-11)17(19,20)21/h3-9H,1-2H3
InChIKeyRIDROLZNWRDWRJ-UHFFFAOYSA-N
XLogP6.52
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.19
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazol-7-yl]methanamine
CID 142503923
2-iodo-1-(4-methoxyphenoxy)-4-(trifluoromethyl)benzene
CID 134929204
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
6-bromo-N-[(2R)-4-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
CID 170701335
5-bromo-4-methoxy-2-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 106999154
7-bromo-2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine
CID 84702337
1-bromo-2-ethyl-4-[4-(trifluoromethyl)phenoxy]benzene
CID 143861394
1-methoxy-2-[4-(trifluoromethyl)phenoxy]benzene
CID 76546119
[4-[2-bromo-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 115512002
2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1H-indole-7-carbonitrile
CID 174993086
(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
CID 78944751
[4-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 114900818

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole (CID 151718922) is 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole is CC(C)c1nc2c(Oc3ccc(C(F)(F)F)cc3)ccc(Br)c2o1.
What is the InChIKey of 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The InChIKey is RIDROLZNWRDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c1-9(2)16-22-14-13(8-7-12(18)15(14)24-16)23-11-5-3-10(4-6-11)17(19,20)21/h3-9H,1-2H3.
What are the key properties of 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole has a molecular weight of 400.19 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole is sourced from PubChem (CID 151718922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).