2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole

C16H13BrFNO — CID 95910359

IUPAC2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1ccc2oc(-c3ccc(Br)cc3F)nc2c1
InChIInChI=1S/C16H13BrFNO/c1-9(2)10-3-6-15-14(7-10)19-16(20-15)12-5-4-11(17)8-13(12)18/h3-9H,1-2H3
InChIKeyPYKKWKOOKDXQIP-UHFFFAOYSA-N
MW334.19 g/mol
LogP5.52
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole

2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole (PubChem CID 95910359) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole
PubChem CID95910359
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1ccc2oc(-c3ccc(Br)cc3F)nc2c1
InChIInChI=1S/C16H13BrFNO/c1-9(2)10-3-6-15-14(7-10)19-16(20-15)12-5-4-11(17)8-13(12)18/h3-9H,1-2H3
InChIKeyPYKKWKOOKDXQIP-UHFFFAOYSA-N
XLogP5.52
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.19
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole (CID 95910359) is 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole is CC(C)c1ccc2oc(-c3ccc(Br)cc3F)nc2c1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole?
The InChIKey is PYKKWKOOKDXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c1-9(2)10-3-6-15-14(7-10)19-16(20-15)12-5-4-11(17)8-13(12)18/h3-9H,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole?
2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole has a molecular weight of 334.19 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 95910359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).