2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine

C14H11F2N3O2 — CID 79881963

IUPAC2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccc(OC(F)F)cc3)oc2c1
InChIInChI=1S/C14H11F2N3O2/c15-13(16)20-10-4-2-9(3-5-10)18-14-19-11-6-1-8(17)7-12(11)21-14/h1-7,13H,17H2,(H,18,19)
InChIKeyKZTZLZBQERRGNU-UHFFFAOYSA-N
MW291.26 g/mol
LogP3.76
Rot. Bonds4

About 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine

2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 79881963) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine
PubChem CID79881963
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccc(OC(F)F)cc3)oc2c1
InChIInChI=1S/C14H11F2N3O2/c15-13(16)20-10-4-2-9(3-5-10)18-14-19-11-6-1-8(17)7-12(11)21-14/h1-7,13H,17H2,(H,18,19)
InChIKeyKZTZLZBQERRGNU-UHFFFAOYSA-N
XLogP3.76
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79890771
3-N-[4-(difluoromethoxy)phenyl]-4-methylbenzene-1,3-diamine
CID 62589407
2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79893467
3-N-[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]cyclopentane-1,3-diamine
CID 171767299
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
CID 79890419
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
4-(difluoromethoxy)aniline
CID 737363
2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884918
2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine
CID 79893287
2-N-(2,4-dibromophenyl)-1,3-benzoxazole-2,6-diamine
CID 79892542
2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890647

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine (CID 79881963) is 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(Nc3ccc(OC(F)F)cc3)oc2c1.
What is the InChIKey of 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is KZTZLZBQERRGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c15-13(16)20-10-4-2-9(3-5-10)18-14-19-11-6-1-8(17)7-12(11)21-14/h1-7,13H,17H2,(H,18,19).
What are the key properties of 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine?
2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 291.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79881963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).