2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol

C16H14FN3O — CID 91212408

IUPAC2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
SMILESOc1c(F)cccc1NC(c1ccccc1)c1cnc[nH]1
InChIInChI=1S/C16H14FN3O/c17-12-7-4-8-13(16(12)21)20-15(14-9-18-10-19-14)11-5-2-1-3-6-11/h1-10,15,20-21H,(H,18,19)
InChIKeyYRGWGJGNHPBVAF-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.46
Rot. Bonds4

About 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol

2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol (PubChem CID 91212408) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
PubChem CID91212408
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
SMILESOc1c(F)cccc1NC(c1ccccc1)c1cnc[nH]1
InChIInChI=1S/C16H14FN3O/c17-12-7-4-8-13(16(12)21)20-15(14-9-18-10-19-14)11-5-2-1-3-6-11/h1-10,15,20-21H,(H,18,19)
InChIKeyYRGWGJGNHPBVAF-UHFFFAOYSA-N
XLogP3.46
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The IUPAC name of 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol (CID 91212408) is 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol.
What is the SMILES notation for 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The canonical SMILES for 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol is Oc1c(F)cccc1NC(c1ccccc1)c1cnc[nH]1.
What is the InChIKey of 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The InChIKey is YRGWGJGNHPBVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-12-7-4-8-13(16(12)21)20-15(14-9-18-10-19-14)11-5-2-1-3-6-11/h1-10,15,20-21H,(H,18,19).
What are the key properties of 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol has a molecular weight of 283.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol is sourced from PubChem (CID 91212408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).