2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole

C14H8F3N3O2 — CID 162360652

IUPAC2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(F)ccc3C(F)F)[nH]c2c1
InChIInChI=1S/C14H8F3N3O2/c15-7-1-3-9(13(16)17)10(5-7)14-18-11-4-2-8(20(21)22)6-12(11)19-14/h1-6,13H,(H,18,19)
InChIKeyOIBVORGQHZTVEQ-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.21
Rot. Bonds3

About 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole

2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole (PubChem CID 162360652) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole
PubChem CID162360652
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(F)ccc3C(F)F)[nH]c2c1
InChIInChI=1S/C14H8F3N3O2/c15-7-1-3-9(13(16)17)10(5-7)14-18-11-4-2-8(20(21)22)6-12(11)19-14/h1-6,13H,(H,18,19)
InChIKeyOIBVORGQHZTVEQ-UHFFFAOYSA-N
XLogP4.21
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929754
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 151890532
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
2-(2-amino-4-nitrophenyl)-3H-benzimidazol-5-ol
CID 81429462
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
CID 162663373
6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 166491815
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
2-(2,5-difluorophenyl)-3H-benzimidazol-5-ol
CID 81432602
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
CID 136830892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole (CID 162360652) is 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3cc(F)ccc3C(F)F)[nH]c2c1.
What is the InChIKey of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole?
The InChIKey is OIBVORGQHZTVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-7-1-3-9(13(16)17)10(5-7)14-18-11-4-2-8(20(21)22)6-12(11)19-14/h1-6,13H,(H,18,19).
What are the key properties of 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole?
2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole has a molecular weight of 307.23 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 162360652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).