4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline

C13H8F2N2O — CID 163367418

IUPAC4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(F)cc(F)cc3o2)cc1
InChIInChI=1S/C13H8F2N2O/c14-8-5-10(15)12-11(6-8)18-13(17-12)7-1-3-9(16)4-2-7/h1-6H,16H2
InChIKeyIWWMBQTXJWHGJM-UHFFFAOYSA-N
MW246.22 g/mol
LogP3.36
Rot. Bonds1

About 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline

4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline (PubChem CID 163367418) has the molecular formula C13H8F2N2O and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline
PubChem CID163367418
Molecular FormulaC13H8F2N2O
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(F)cc(F)cc3o2)cc1
InChIInChI=1S/C13H8F2N2O/c14-8-5-10(15)12-11(6-8)18-13(17-12)7-1-3-9(16)4-2-7/h1-6H,16H2
InChIKeyIWWMBQTXJWHGJM-UHFFFAOYSA-N
XLogP3.36
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline (CID 163367418) is 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline is Nc1ccc(-c2nc3c(F)cc(F)cc3o2)cc1.
What is the InChIKey of 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is IWWMBQTXJWHGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O/c14-8-5-10(15)12-11(6-8)18-13(17-12)7-1-3-9(16)4-2-7/h1-6H,16H2.
What are the key properties of 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline?
4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 246.22 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-difluoro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 163367418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).