3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline

C14H12FN5O — CID 81093533

IUPAC3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline
SMILESCOc1cc(N)cc(-c2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C14H12FN5O/c1-21-13-6-9(5-11(16)8-13)14-17-18-19-20(14)12-4-2-3-10(15)7-12/h2-8H,16H2,1H3
InChIKeyZAIJSGFRBGEWFO-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.06
Rot. Bonds3

About 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline

3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline (PubChem CID 81093533) has the molecular formula C14H12FN5O and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline
PubChem CID81093533
Molecular FormulaC14H12FN5O
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline
SMILESCOc1cc(N)cc(-c2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C14H12FN5O/c1-21-13-6-9(5-11(16)8-13)14-17-18-19-20(14)12-4-2-3-10(15)7-12/h2-8H,16H2,1H3
InChIKeyZAIJSGFRBGEWFO-UHFFFAOYSA-N
XLogP2.06
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline?
The IUPAC name of 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline (CID 81093533) is 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline.
What is the SMILES notation for 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline?
The canonical SMILES for 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline is COc1cc(N)cc(-c2nnnn2-c2cccc(F)c2)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline?
The InChIKey is ZAIJSGFRBGEWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O/c1-21-13-6-9(5-11(16)8-13)14-17-18-19-20(14)12-4-2-3-10(15)7-12/h2-8H,16H2,1H3.
What are the key properties of 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline?
3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline has a molecular weight of 285.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)tetrazol-5-yl]-5-methoxyaniline is sourced from PubChem (CID 81093533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).