3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline

C13H11FN4O — CID 164561563

IUPAC3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline
SMILESCn1nnc2cc(Oc3ccc(N)cc3F)ccc21
InChIInChI=1S/C13H11FN4O/c1-18-12-4-3-9(7-11(12)16-17-18)19-13-5-2-8(15)6-10(13)14/h2-7H,15H2,1H3
InChIKeyXMPKKDVXLAXMJB-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.48
Rot. Bonds2

About 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline

3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline (PubChem CID 164561563) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline.

Molecular Properties

Compound Name3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline
PubChem CID164561563
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline
SMILESCn1nnc2cc(Oc3ccc(N)cc3F)ccc21
InChIInChI=1S/C13H11FN4O/c1-18-12-4-3-9(7-11(12)16-17-18)19-13-5-2-8(15)6-10(13)14/h2-7H,15H2,1H3
InChIKeyXMPKKDVXLAXMJB-UHFFFAOYSA-N
XLogP2.48
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline?
The IUPAC name of 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline (CID 164561563) is 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline.
What is the SMILES notation for 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline?
The canonical SMILES for 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline is Cn1nnc2cc(Oc3ccc(N)cc3F)ccc21.
What is the InChIKey of 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline?
The InChIKey is XMPKKDVXLAXMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-18-12-4-3-9(7-11(12)16-17-18)19-13-5-2-8(15)6-10(13)14/h2-7H,15H2,1H3.
What are the key properties of 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline?
3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline has a molecular weight of 258.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methylbenzotriazol-5-yl)oxyaniline is sourced from PubChem (CID 164561563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).