6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline

C22H20ClFN2O3 — CID 175335419

IUPAC6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline
SMILESCC(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.Nc1ccccc1F
InChIInChI=1S/C16H14ClNO3.C6H6FN/c1-10(2)19-12-4-6-13(7-5-12)20-16-18-14-8-3-11(17)9-15(14)21-16;7-5-3-1-2-4-6(5)8/h3-10H,1-2H3;1-4H,8H2
InChIKeyGBOXBYNGILWLKW-UHFFFAOYSA-N
MW414.86 g/mol
LogP6.47
Rot. Bonds4

About 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline

6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline (PubChem CID 175335419) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline.

Molecular Properties

Compound Name6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline
PubChem CID175335419
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline
SMILESCC(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.Nc1ccccc1F
InChIInChI=1S/C16H14ClNO3.C6H6FN/c1-10(2)19-12-4-6-13(7-5-12)20-16-18-14-8-3-11(17)9-15(14)21-16;7-5-3-1-2-4-6(5)8/h3-10H,1-2H3;1-4H,8H2
InChIKeyGBOXBYNGILWLKW-UHFFFAOYSA-N
XLogP6.47
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline?
The IUPAC name of 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline (CID 175335419) is 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline.
What is the SMILES notation for 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline?
The canonical SMILES for 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline is CC(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1.Nc1ccccc1F.
What is the InChIKey of 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline?
The InChIKey is GBOXBYNGILWLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3.C6H6FN/c1-10(2)19-12-4-6-13(7-5-12)20-16-18-14-8-3-11(17)9-15(14)21-16;7-5-3-1-2-4-6(5)8/h3-10H,1-2H3;1-4H,8H2.
What are the key properties of 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline?
6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline has a molecular weight of 414.86 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-propan-2-yloxyphenoxy)-1,3-benzoxazole;2-fluoroaniline is sourced from PubChem (CID 175335419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).