2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine

C13H9ClFN3O — CID 79890419

IUPAC2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(Nc3ccc(Cl)c(F)c3)nc2c1
InChIInChI=1S/C13H9ClFN3O/c14-9-3-2-8(6-10(9)15)17-13-18-11-5-7(16)1-4-12(11)19-13/h1-6H,16H2,(H,17,18)
InChIKeyJFFTZWPUEHCOBW-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.95
Rot. Bonds2

About 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine

2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890419) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890419
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(Nc3ccc(Cl)c(F)c3)nc2c1
InChIInChI=1S/C13H9ClFN3O/c14-9-3-2-8(6-10(9)15)17-13-18-11-5-7(16)1-4-12(11)19-13/h1-6H,16H2,(H,17,18)
InChIKeyJFFTZWPUEHCOBW-UHFFFAOYSA-N
XLogP3.95
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890647
N-(3,4-difluorophenyl)-5,6-difluoro-1,3-benzoxazol-2-amine
CID 169001743
2-N-(2-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885549
2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885838
2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890652
2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890068
2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884918
2-N-(3-ethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884819
2-N-(2-chloro-6-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890897
2-N-[3-(dimethylamino)phenyl]-1,3-benzoxazole-2,5-diamine
CID 115376175
2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79890771

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine (CID 79890419) is 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine is Nc1ccc2oc(Nc3ccc(Cl)c(F)c3)nc2c1.
What is the InChIKey of 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is JFFTZWPUEHCOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c14-9-3-2-8(6-10(9)15)17-13-18-11-5-7(16)1-4-12(11)19-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 277.69 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).