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

C14H11FN2O2 — CID 102697020

IUPAC4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1ccc2oc(-c3cc(F)ccc3N)nc2c1
InChIInChI=1S/C14H11FN2O2/c1-18-9-3-5-13-12(7-9)17-14(19-13)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3
InChIKeyRXELSMPPTNWIQE-UHFFFAOYSA-N
MW258.25 g/mol
LogP3.22
Rot. Bonds2

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

4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline (PubChem CID 102697020) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
PubChem CID102697020
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1ccc2oc(-c3cc(F)ccc3N)nc2c1
InChIInChI=1S/C14H11FN2O2/c1-18-9-3-5-13-12(7-9)17-14(19-13)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3
InChIKeyRXELSMPPTNWIQE-UHFFFAOYSA-N
XLogP3.22
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline (CID 102697020) is 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline is COc1ccc2oc(-c3cc(F)ccc3N)nc2c1.
What is the InChIKey of 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
The InChIKey is RXELSMPPTNWIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2/c1-18-9-3-5-13-12(7-9)17-14(19-13)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3.
What are the key properties of 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline has a molecular weight of 258.25 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 102697020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).