4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline

C14H11FN2O — CID 54937320

IUPAC4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2oc(-c3cc(N)ccc3F)nc2c1
InChIInChI=1S/C14H11FN2O/c1-8-2-5-13-12(6-8)17-14(18-13)10-7-9(16)3-4-11(10)15/h2-7H,16H2,1H3
InChIKeyGNDLTZUFXHDMRH-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.52
Rot. Bonds1

About 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline

4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 54937320) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
PubChem CID54937320
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2oc(-c3cc(N)ccc3F)nc2c1
InChIInChI=1S/C14H11FN2O/c1-8-2-5-13-12(6-8)17-14(18-13)10-7-9(16)3-4-11(10)15/h2-7H,16H2,1H3
InChIKeyGNDLTZUFXHDMRH-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 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline (CID 54937320) is 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline is Cc1ccc2oc(-c3cc(N)ccc3F)nc2c1.
What is the InChIKey of 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is GNDLTZUFXHDMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-8-2-5-13-12(6-8)17-14(18-13)10-7-9(16)3-4-11(10)15/h2-7H,16H2,1H3.
What are the key properties of 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline?
4-fluoro-3-(5-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 4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 54937320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).