3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline

C14H11F2N3O — CID 63747407

IUPAC3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
SMILESNc1cccc(OCc2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C14H11F2N3O/c15-10-5-12-13(6-11(10)16)19-14(18-12)7-20-9-3-1-2-8(17)4-9/h1-6H,7,17H2,(H,18,19)
InChIKeyKQZUBIWROXYEOF-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.00
Rot. Bonds3

About 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline

3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline (PubChem CID 63747407) has the molecular formula C14H11F2N3O and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
PubChem CID63747407
Molecular FormulaC14H11F2N3O
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
SMILESNc1cccc(OCc2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C14H11F2N3O/c15-10-5-12-13(6-11(10)16)19-14(18-12)7-20-9-3-1-2-8(17)4-9/h1-6H,7,17H2,(H,18,19)
InChIKeyKQZUBIWROXYEOF-UHFFFAOYSA-N
XLogP3.00
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-2-(phenoxymethyl)-1H-benzimidazole
CID 55025178
3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline
CID 63747420
3-[(4,5-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
CID 115911848
2-[(4-chlorophenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 60979188
2-[(4-ethylphenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 82144371
5,6-dichloro-2-[(3-chlorophenoxy)methyl]-1H-benzimidazole
CID 82004585
6-chloro-2-[[3-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole
CID 2112207
6-fluoro-2-[(4-fluorophenoxy)methyl]-1H-benzimidazole
CID 23613775
6-methoxy-2-[(3-methylphenoxy)methyl]-1H-benzimidazole
CID 27408365
4-[(6-methoxy-1H-benzimidazol-2-yl)methoxy]aniline
CID 65017728
5,6-difluoro-2-[(2-fluorophenyl)methyl]-1H-benzimidazole
CID 60979569
5,6-difluoro-2-(2-phenylethyl)-1H-benzimidazole
CID 60978368

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline?
The IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline (CID 63747407) is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline.
What is the SMILES notation for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline?
The canonical SMILES for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline is Nc1cccc(OCc2nc3cc(F)c(F)cc3[nH]2)c1.
What is the InChIKey of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline?
The InChIKey is KQZUBIWROXYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O/c15-10-5-12-13(6-11(10)16)19-14(18-12)7-20-9-3-1-2-8(17)4-9/h1-6H,7,17H2,(H,18,19).
What are the key properties of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline?
3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline has a molecular weight of 275.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)methoxy]aniline is sourced from PubChem (CID 63747407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).