2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine

C10H9F4N3O — CID 106289807

IUPAC2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCC(F)(F)C(F)F)nc12
InChIInChI=1S/C10H9F4N3O/c11-8(12)10(13,14)4-16-9-17-7-5(15)2-1-3-6(7)18-9/h1-3,8H,4,15H2,(H,16,17)
InChIKeySNYBTUDMDFTICF-UHFFFAOYSA-N
MW263.19 g/mol
LogP2.72
Rot. Bonds4

About 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine

2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 106289807) has the molecular formula C10H9F4N3O and a molecular weight of 263.19 g/mol. Its IUPAC name is 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine
PubChem CID106289807
Molecular FormulaC10H9F4N3O
Molecular Weight263.19 g/mol
Exact Mass263.07
IUPAC Name2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCC(F)(F)C(F)F)nc12
InChIInChI=1S/C10H9F4N3O/c11-8(12)10(13,14)4-16-9-17-7-5(15)2-1-3-6(7)18-9/h1-3,8H,4,15H2,(H,16,17)
InChIKeySNYBTUDMDFTICF-UHFFFAOYSA-N
XLogP2.72
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-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-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine (CID 106289807) is 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(NCC(F)(F)C(F)F)nc12.
What is the InChIKey of 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is SNYBTUDMDFTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O/c11-8(12)10(13,14)4-16-9-17-7-5(15)2-1-3-6(7)18-9/h1-3,8H,4,15H2,(H,16,17).
What are the key properties of 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 263.19 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 106289807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).