N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine

C10H12FN3O — CID 83834388

IUPACN'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine
SMILESNCCCNc1noc2ccc(F)cc12
InChIInChI=1S/C10H12FN3O/c11-7-2-3-9-8(6-7)10(14-15-9)13-5-1-4-12/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyLJZWNGLBEHRCKF-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.73
Rot. Bonds4

About N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine

N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine (PubChem CID 83834388) has the molecular formula C10H12FN3O and a molecular weight of 209.22 g/mol. Its IUPAC name is N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine
PubChem CID83834388
Molecular FormulaC10H12FN3O
Molecular Weight209.22 g/mol
Exact Mass209.10
IUPAC NameN'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine
SMILESNCCCNc1noc2ccc(F)cc12
InChIInChI=1S/C10H12FN3O/c11-7-2-3-9-8(6-7)10(14-15-9)13-5-1-4-12/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyLJZWNGLBEHRCKF-UHFFFAOYSA-N
XLogP1.73
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-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

N'-(6-fluoro-1,2-benzoxazol-3-yl)ethane-1,2-diamine
CID 84665921
N'-(5-fluoro-1-benzofuran-2-yl)propane-1,3-diamine
CID 114732622
5-fluoro-3-methylsulfanyl-1,2-benzoxazole
CID 123369896
N'-(4-fluorophenyl)propane-1,3-diamine
CID 28766537
2-chloro-2-fluoro-N-(5-fluoro-1,2-benzoxazol-3-yl)acetamide
CID 166430967
5-fluoro-3-(4-fluorophenyl)-1,2-benzoxazole
CID 18357602
4-(1,2-benzoxazol-3-ylamino)butanal
CID 18378943
6-chloro-N-(3-pyridin-4-ylpropyl)-1,2-benzoxazol-3-amine
CID 152669842
N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
CID 82571181
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride
CID 134495757
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
N'-furo[3,2-c]pyridin-4-ylpropane-1,3-diamine
CID 106535052

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine?
The IUPAC name of N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine (CID 83834388) is N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine?
The canonical SMILES for N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine is NCCCNc1noc2ccc(F)cc12.
What is the InChIKey of N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine?
The InChIKey is LJZWNGLBEHRCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O/c11-7-2-3-9-8(6-7)10(14-15-9)13-5-1-4-12/h2-3,6H,1,4-5,12H2,(H,13,14).
What are the key properties of N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine?
N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine has a molecular weight of 209.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-1,2-benzoxazol-3-yl)propane-1,3-diamine is sourced from PubChem (CID 83834388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).