2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol

C13H9F2N3O — CID 136872155

IUPAC2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol
SMILESNc1cc(-c2nc3c(F)c(F)ccc3[nH]2)ccc1O
InChIInChI=1S/C13H9F2N3O/c14-7-2-3-9-12(11(7)15)18-13(17-9)6-1-4-10(19)8(16)5-6/h1-5,19H,16H2,(H,17,18)
InChIKeyPEUPXWFNXFLIAQ-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.80
Rot. Bonds1

About 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol

2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol (PubChem CID 136872155) has the molecular formula C13H9F2N3O and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol.

Molecular Properties

Compound Name2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol
PubChem CID136872155
Molecular FormulaC13H9F2N3O
Molecular Weight261.23 g/mol
Exact Mass261.07
IUPAC Name2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol
SMILESNc1cc(-c2nc3c(F)c(F)ccc3[nH]2)ccc1O
InChIInChI=1S/C13H9F2N3O/c14-7-2-3-9-12(11(7)15)18-13(17-9)6-1-4-10(19)8(16)5-6/h1-5,19H,16H2,(H,17,18)
InChIKeyPEUPXWFNXFLIAQ-UHFFFAOYSA-N
XLogP2.80
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
CID 112556458
2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
CID 112556537
2-(4-bromo-3-chlorophenyl)-4,5-difluoro-1H-benzimidazole
CID 112556664
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-difluoro-1H-benzimidazole
CID 115911892
[4-(4,5-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]methanamine
CID 112556560
2-(4-aminophenyl)-4-fluoro-1H-benzimidazol-5-amine
CID 171780777
5-bromo-2-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
CID 112556505
2-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
CID 112556617
2-(3-bromo-4-methoxyphenyl)-4,5-difluoro-1H-benzimidazole
CID 115911939
3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
CID 112556475
2-(3-amino-4-fluorophenyl)-3H-benzimidazol-5-ol
CID 81432663
6-(4,5-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroquinoline
CID 115911844

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol?
The IUPAC name of 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol (CID 136872155) is 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol.
What is the SMILES notation for 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol?
The canonical SMILES for 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol is Nc1cc(-c2nc3c(F)c(F)ccc3[nH]2)ccc1O.
What is the InChIKey of 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol?
The InChIKey is PEUPXWFNXFLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O/c14-7-2-3-9-12(11(7)15)18-13(17-9)6-1-4-10(19)8(16)5-6/h1-5,19H,16H2,(H,17,18).
What are the key properties of 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol?
2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol has a molecular weight of 261.23 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol is sourced from PubChem (CID 136872155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).