2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine

C14H11F2N3O — CID 79890874

IUPAC2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NCc3ccc(F)c(F)c3)nc2c1
InChIInChI=1S/C14H11F2N3O/c15-10-3-1-8(5-11(10)16)7-18-14-19-12-6-9(17)2-4-13(12)20-14/h1-6H,7,17H2,(H,18,19)
InChIKeyHSPCHLRACQKETJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.30
Rot. Bonds3

About 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine

2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 79890874) has the molecular formula C14H11F2N3O and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
PubChem CID79890874
Molecular FormulaC14H11F2N3O
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NCc3ccc(F)c(F)c3)nc2c1
InChIInChI=1S/C14H11F2N3O/c15-10-3-1-8(5-11(10)16)7-18-14-19-12-6-9(17)2-4-13(12)20-14/h1-6H,7,17H2,(H,18,19)
InChIKeyHSPCHLRACQKETJ-UHFFFAOYSA-N
XLogP3.30
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-[(3,4-difluorophenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine (CID 79890874) is 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine is Nc1ccc2oc(NCc3ccc(F)c(F)c3)nc2c1.
What is the InChIKey of 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is HSPCHLRACQKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O/c15-10-3-1-8(5-11(10)16)7-18-14-19-12-6-9(17)2-4-13(12)20-14/h1-6H,7,17H2,(H,18,19).
What are the key properties of 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine?
2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 275.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).