2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol

C20H24FN5O2 — CID 162403846

IUPAC2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol
SMILESCOc1ccc(F)c(NC(c2ccc(C)cc2O)c2nnnn2C(C)(C)C)c1
InChIInChI=1S/C20H24FN5O2/c1-12-6-8-14(17(27)10-12)18(19-23-24-25-26(19)20(2,3)4)22-16-11-13(28-5)7-9-15(16)21/h6-11,18,22,27H,1-5H3
InChIKeyPZBXORDVTCSCRV-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.79
Rot. Bonds5

About 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol

2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol (PubChem CID 162403846) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol
PubChem CID162403846
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol
SMILESCOc1ccc(F)c(NC(c2ccc(C)cc2O)c2nnnn2C(C)(C)C)c1
InChIInChI=1S/C20H24FN5O2/c1-12-6-8-14(17(27)10-12)18(19-23-24-25-26(19)20(2,3)4)22-16-11-13(28-5)7-9-15(16)21/h6-11,18,22,27H,1-5H3
InChIKeyPZBXORDVTCSCRV-UHFFFAOYSA-N
XLogP3.79
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol?
The IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol (CID 162403846) is 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol.
What is the SMILES notation for 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol?
The canonical SMILES for 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol is COc1ccc(F)c(NC(c2ccc(C)cc2O)c2nnnn2C(C)(C)C)c1.
What is the InChIKey of 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol?
The InChIKey is PZBXORDVTCSCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-12-6-8-14(17(27)10-12)18(19-23-24-25-26(19)20(2,3)4)22-16-11-13(28-5)7-9-15(16)21/h6-11,18,22,27H,1-5H3.
What are the key properties of 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol?
2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol has a molecular weight of 385.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyltetrazol-5-yl)-(2-fluoro-5-methoxyanilino)methyl]-5-methylphenol is sourced from PubChem (CID 162403846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).