6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine

C21H23FN2O2 — CID 163444150

IUPAC6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
SMILESCC/C(=C\F)COc1ccc2nc(NC(C)(C)c3ccccc3)oc2c1
InChIInChI=1S/C21H23FN2O2/c1-4-15(13-22)14-25-17-10-11-18-19(12-17)26-20(23-18)24-21(2,3)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,23,24)/b15-13+
InChIKeyNRTRDVSBANOSMM-FYWRMAATSA-N
MW354.43 g/mol
LogP5.82
Rot. Bonds7

About 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine

6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 163444150) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
PubChem CID163444150
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
SMILESCC/C(=C\F)COc1ccc2nc(NC(C)(C)c3ccccc3)oc2c1
InChIInChI=1S/C21H23FN2O2/c1-4-15(13-22)14-25-17-10-11-18-19(12-17)26-20(23-18)24-21(2,3)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,23,24)/b15-13+
InChIKeyNRTRDVSBANOSMM-FYWRMAATSA-N
XLogP5.82
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine (CID 163444150) is 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine is CC/C(=C\F)COc1ccc2nc(NC(C)(C)c3ccccc3)oc2c1.
What is the InChIKey of 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is NRTRDVSBANOSMM-FYWRMAATSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-4-15(13-22)14-25-17-10-11-18-19(12-17)26-20(23-18)24-21(2,3)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,23,24)/b15-13+.
What are the key properties of 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine?
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 354.43 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 163444150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).