2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

C21H20FNO — CID 58076905

IUPAC2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2CCc3oc(Cc4ccccc4)nc3C2)c1
InChIInChI=1S/C21H20FNO/c1-14-9-17(12-18(22)10-14)16-7-8-20-19(13-16)23-21(24-20)11-15-5-3-2-4-6-15/h2-6,9-10,12,16H,7-8,11,13H2,1H3
InChIKeyPDOJWEMIDXMAAU-UHFFFAOYSA-N
MW321.39 g/mol
LogP4.99
Rot. Bonds3

About 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole

2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 58076905) has the molecular formula C21H20FNO and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID58076905
Molecular FormulaC21H20FNO
Molecular Weight321.39 g/mol
Exact Mass321.15
IUPAC Name2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2CCc3oc(Cc4ccccc4)nc3C2)c1
InChIInChI=1S/C21H20FNO/c1-14-9-17(12-18(22)10-14)16-7-8-20-19(13-16)23-21(24-20)11-15-5-3-2-4-6-15/h2-6,9-10,12,16H,7-8,11,13H2,1H3
InChIKeyPDOJWEMIDXMAAU-UHFFFAOYSA-N
XLogP4.99
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 58076905) is 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cc(F)cc(C2CCc3oc(Cc4ccccc4)nc3C2)c1.
What is the InChIKey of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is PDOJWEMIDXMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO/c1-14-9-17(12-18(22)10-14)16-7-8-20-19(13-16)23-21(24-20)11-15-5-3-2-4-6-15/h2-6,9-10,12,16H,7-8,11,13H2,1H3.
What are the key properties of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole?
2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 321.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 58076905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).