N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine

C13H9ClFN3O — CID 119052359

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine
SMILESFc1ccc(CNc2cccc3nonc23)cc1Cl
InChIInChI=1S/C13H9ClFN3O/c14-9-6-8(4-5-10(9)15)7-16-11-2-1-3-12-13(11)18-19-17-12/h1-6,16H,7H2
InChIKeyOCGJGFSNEAKFPF-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.63
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine

N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine (PubChem CID 119052359) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine
PubChem CID119052359
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine
SMILESFc1ccc(CNc2cccc3nonc23)cc1Cl
InChIInChI=1S/C13H9ClFN3O/c14-9-6-8(4-5-10(9)15)7-16-11-2-1-3-12-13(11)18-19-17-12/h1-6,16H,7H2
InChIKeyOCGJGFSNEAKFPF-UHFFFAOYSA-N
XLogP3.63
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine (CID 119052359) is N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine is Fc1ccc(CNc2cccc3nonc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine?
The InChIKey is OCGJGFSNEAKFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c14-9-6-8(4-5-10(9)15)7-16-11-2-1-3-12-13(11)18-19-17-12/h1-6,16H,7H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine has a molecular weight of 277.69 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 119052359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).