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

C14H11FN2O — CID 55158304

IUPAC2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2nc(-c3ccc(N)c(F)c3)oc2c1
InChIInChI=1S/C14H11FN2O/c1-8-2-5-12-13(6-8)18-14(17-12)9-3-4-11(16)10(15)7-9/h2-7H,16H2,1H3
InChIKeyYWJDYOXQBAHQHU-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.52
Rot. Bonds1

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

2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 55158304) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline
PubChem CID55158304
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2nc(-c3ccc(N)c(F)c3)oc2c1
InChIInChI=1S/C14H11FN2O/c1-8-2-5-12-13(6-8)18-14(17-12)9-3-4-11(16)10(15)7-9/h2-7H,16H2,1H3
InChIKeyYWJDYOXQBAHQHU-UHFFFAOYSA-N
XLogP3.52
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.52
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 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline (CID 55158304) is 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline is Cc1ccc2nc(-c3ccc(N)c(F)c3)oc2c1.
What is the InChIKey of 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is YWJDYOXQBAHQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-8-2-5-12-13(6-8)18-14(17-12)9-3-4-11(16)10(15)7-9/h2-7H,16H2,1H3.
What are the key properties of 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline?
2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 242.25 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 55158304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).