2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol

C16H13F2N3O — CID 91378318

IUPAC2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
SMILESOc1c(NC(c2ccccc2)c2cnc[nH]2)ccc(F)c1F
InChIInChI=1S/C16H13F2N3O/c17-11-6-7-12(16(22)14(11)18)21-15(13-8-19-9-20-13)10-4-2-1-3-5-10/h1-9,15,21-22H,(H,19,20)
InChIKeyPOCMBHRXJIIFDS-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.60
Rot. Bonds4

About 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol

2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol (PubChem CID 91378318) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol.

Molecular Properties

Compound Name2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
PubChem CID91378318
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
SMILESOc1c(NC(c2ccccc2)c2cnc[nH]2)ccc(F)c1F
InChIInChI=1S/C16H13F2N3O/c17-11-6-7-12(16(22)14(11)18)21-15(13-8-19-9-20-13)10-4-2-1-3-5-10/h1-9,15,21-22H,(H,19,20)
InChIKeyPOCMBHRXJIIFDS-UHFFFAOYSA-N
XLogP3.60
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.60
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 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The IUPAC name of 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol (CID 91378318) is 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol.
What is the SMILES notation for 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The canonical SMILES for 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol is Oc1c(NC(c2ccccc2)c2cnc[nH]2)ccc(F)c1F.
What is the InChIKey of 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The InChIKey is POCMBHRXJIIFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c17-11-6-7-12(16(22)14(11)18)21-15(13-8-19-9-20-13)10-4-2-1-3-5-10/h1-9,15,21-22H,(H,19,20).
What are the key properties of 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol has a molecular weight of 301.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol is sourced from PubChem (CID 91378318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).