3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine

C16H11Cl3N2O — CID 110826703

IUPAC3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine
SMILESClc1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)on2)cc1
InChIInChI=1S/C16H11Cl3N2O/c17-12-4-1-10(2-5-12)15-8-16(22-21-15)20-9-11-3-6-13(18)7-14(11)19/h1-8,20H,9H2
InChIKeyJCVUHYNBPSLMEK-UHFFFAOYSA-N
MW353.64 g/mol
LogP5.91
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine

3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine (PubChem CID 110826703) has the molecular formula C16H11Cl3N2O and a molecular weight of 353.64 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine
PubChem CID110826703
Molecular FormulaC16H11Cl3N2O
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine
SMILESClc1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)on2)cc1
InChIInChI=1S/C16H11Cl3N2O/c17-12-4-1-10(2-5-12)15-8-16(22-21-15)20-9-11-3-6-13(18)7-14(11)19/h1-8,20H,9H2
InChIKeyJCVUHYNBPSLMEK-UHFFFAOYSA-N
XLogP5.91
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine (CID 110826703) is 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine is Clc1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)on2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine?
The InChIKey is JCVUHYNBPSLMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O/c17-12-4-1-10(2-5-12)15-8-16(22-21-15)20-9-11-3-6-13(18)7-14(11)19/h1-8,20H,9H2.
What are the key properties of 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine?
3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine has a molecular weight of 353.64 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 110826703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).