2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C21H21F4NO3 — CID 10126901

About 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10126901) has the molecular formula C21H21F4NO3 and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• PubChem CID: 10126901
• Molecular Formula: C21H21F4NO3
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.15
• IUPAC Name: 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cc1nc2ccccc2o1)C(F)(F)F
• InChI: InChI=1S/C21H21F4NO3/c1-19(2,14-10-13(22)8-9-16(14)28-3)12-20(27,21(23,24)25)11-18-26-15-6-4-5-7-17(15)29-18/h4-10,27H,11-12H2,1-3H3
• InChIKey: CGYARZVYHHRAAF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

The IUPAC name of 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10126901) is 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1nc2ccccc2o1)C(F)(F)F.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

The InChIKey is CGYARZVYHHRAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO3/c1-19(2,14-10-13(22)8-9-16(14)28-3)12-20(27,21(23,24)25)11-18-26-15-6-4-5-7-17(15)29-18/h4-10,27H,11-12H2,1-3H3.

What are the key properties of 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?

2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 411.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10126901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).