2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline

C14H12FN5O — CID 61352043

IUPAC2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C14H12FN5O/c1-21-11-5-6-13(16)12(8-11)14-17-18-19-20(14)10-4-2-3-9(15)7-10/h2-8H,16H2,1H3
InChIKeyPMCAKRQJVKMWDK-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.06
Rot. Bonds3

About 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline

2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline (PubChem CID 61352043) has the molecular formula C14H12FN5O and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline
PubChem CID61352043
Molecular FormulaC14H12FN5O
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C14H12FN5O/c1-21-11-5-6-13(16)12(8-11)14-17-18-19-20(14)10-4-2-3-9(15)7-10/h2-8H,16H2,1H3
InChIKeyPMCAKRQJVKMWDK-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 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline?
The IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline (CID 61352043) is 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline.
What is the SMILES notation for 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline?
The canonical SMILES for 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline is COc1ccc(N)c(-c2nnnn2-c2cccc(F)c2)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline?
The InChIKey is PMCAKRQJVKMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O/c1-21-11-5-6-13(16)12(8-11)14-17-18-19-20(14)10-4-2-3-9(15)7-10/h2-8H,16H2,1H3.
What are the key properties of 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline?
2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-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 2-[1-(3-fluorophenyl)tetrazol-5-yl]-4-methoxyaniline is sourced from PubChem (CID 61352043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).