2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine

C14H10BrClN2O2 — CID 79971823

IUPAC2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COc3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C14H10BrClN2O2/c15-8-1-3-10(16)13(5-8)19-7-14-18-11-6-9(17)2-4-12(11)20-14/h1-6H,7,17H2
InChIKeyPKIVHIFXCPWDFS-UHFFFAOYSA-N
MW353.60 g/mol
LogP4.40
Rot. Bonds3

About 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine

2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79971823) has the molecular formula C14H10BrClN2O2 and a molecular weight of 353.60 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine
PubChem CID79971823
Molecular FormulaC14H10BrClN2O2
Molecular Weight353.60 g/mol
Exact Mass351.96
IUPAC Name2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COc3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C14H10BrClN2O2/c15-8-1-3-10(16)13(5-8)19-7-14-18-11-6-9(17)2-4-12(11)20-14/h1-6H,7,17H2
InChIKeyPKIVHIFXCPWDFS-UHFFFAOYSA-N
XLogP4.40
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine (CID 79971823) is 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(COc3cc(Br)ccc3Cl)nc2c1.
What is the InChIKey of 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is PKIVHIFXCPWDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O2/c15-8-1-3-10(16)13(5-8)19-7-14-18-11-6-9(17)2-4-12(11)20-14/h1-6H,7,17H2.
What are the key properties of 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 353.60 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79971823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).