2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine

C14H12FN3O — CID 79884466

IUPAC2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1ccc(Nc2nc3cc(N)ccc3o2)cc1F
InChIInChI=1S/C14H12FN3O/c1-8-2-4-10(7-11(8)15)17-14-18-12-6-9(16)3-5-13(12)19-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyYERANILETCUOBY-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.60
Rot. Bonds2

About 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine

2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79884466) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79884466
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1ccc(Nc2nc3cc(N)ccc3o2)cc1F
InChIInChI=1S/C14H12FN3O/c1-8-2-4-10(7-11(8)15)17-14-18-12-6-9(16)3-5-13(12)19-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyYERANILETCUOBY-UHFFFAOYSA-N
XLogP3.60
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine (CID 79884466) is 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine is Cc1ccc(Nc2nc3cc(N)ccc3o2)cc1F.
What is the InChIKey of 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is YERANILETCUOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-8-2-4-10(7-11(8)15)17-14-18-12-6-9(16)3-5-13(12)19-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 257.27 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79884466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).