2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine

C14H9Cl3N2O2 — CID 79960349

IUPAC2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COc3cc(Cl)c(Cl)cc3Cl)nc2c1
InChIInChI=1S/C14H9Cl3N2O2/c15-8-4-10(17)13(5-9(8)16)20-6-14-19-11-3-7(18)1-2-12(11)21-14/h1-5H,6,18H2
InChIKeyCTWQKLYZKGUXPJ-UHFFFAOYSA-N
MW343.60 g/mol
LogP4.95
Rot. Bonds3

About 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine

2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79960349) has the molecular formula C14H9Cl3N2O2 and a molecular weight of 343.60 g/mol. Its IUPAC name is 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine
PubChem CID79960349
Molecular FormulaC14H9Cl3N2O2
Molecular Weight343.60 g/mol
Exact Mass341.97
IUPAC Name2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COc3cc(Cl)c(Cl)cc3Cl)nc2c1
InChIInChI=1S/C14H9Cl3N2O2/c15-8-4-10(17)13(5-9(8)16)20-6-14-19-11-3-7(18)1-2-12(11)21-14/h1-5H,6,18H2
InChIKeyCTWQKLYZKGUXPJ-UHFFFAOYSA-N
XLogP4.95
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79971823
2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 116688745
2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 39111964
2-[(2-methoxyphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 39111936
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79960342
2-[(2-chloro-6-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 83051179
2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79973126
2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-6-amine
CID 79998861
2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine
CID 82954796
2-(pentoxymethyl)-1,3-benzoxazol-5-amine
CID 79972338
2-(thiophen-2-ylmethoxymethyl)-1,3-benzoxazol-5-amine
CID 79971437
2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine
CID 106665121

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine (CID 79960349) is 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(COc3cc(Cl)c(Cl)cc3Cl)nc2c1.
What is the InChIKey of 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is CTWQKLYZKGUXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O2/c15-8-4-10(17)13(5-9(8)16)20-6-14-19-11-3-7(18)1-2-12(11)21-14/h1-5H,6,18H2.
What are the key properties of 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine?
2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 343.60 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79960349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).