6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole

C17H22FNO2 — CID 163444145

IUPAC6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole
SMILESCCCC(C)c1nc2ccc(OC/C(=C/F)CC)cc2o1
InChIInChI=1S/C17H22FNO2/c1-4-6-12(3)17-19-15-8-7-14(9-16(15)21-17)20-11-13(5-2)10-18/h7-10,12H,4-6,11H2,1-3H3/b13-10+
InChIKeyMCOKHDCSTWBJNW-JLHYYAGUSA-N
MW291.37 g/mol
LogP5.37
Rot. Bonds7

About 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole

6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole (PubChem CID 163444145) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole
PubChem CID163444145
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole
SMILESCCCC(C)c1nc2ccc(OC/C(=C/F)CC)cc2o1
InChIInChI=1S/C17H22FNO2/c1-4-6-12(3)17-19-15-8-7-14(9-16(15)21-17)20-11-13(5-2)10-18/h7-10,12H,4-6,11H2,1-3H3/b13-10+
InChIKeyMCOKHDCSTWBJNW-JLHYYAGUSA-N
XLogP5.37
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole?
The IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole (CID 163444145) is 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole?
The canonical SMILES for 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole is CCCC(C)c1nc2ccc(OC/C(=C/F)CC)cc2o1.
What is the InChIKey of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole?
The InChIKey is MCOKHDCSTWBJNW-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-4-6-12(3)17-19-15-8-7-14(9-16(15)21-17)20-11-13(5-2)10-18/h7-10,12H,4-6,11H2,1-3H3/b13-10+.
What are the key properties of 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole?
6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole has a molecular weight of 291.37 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-(fluoromethylidene)butoxy]-2-pentan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 163444145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).