2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole

C12H12BrF2N3O2 — CID 101470321

IUPAC2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole
SMILESCCCCn1c(C(F)(F)Br)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12BrF2N3O2/c1-2-3-6-17-10-5-4-8(18(19)20)7-9(10)16-11(17)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyHZGNGTUXNUAVTC-UHFFFAOYSA-N
MW348.15 g/mol
LogP4.19
Rot. Bonds5

About 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole

2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole (PubChem CID 101470321) has the molecular formula C12H12BrF2N3O2 and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole
PubChem CID101470321
Molecular FormulaC12H12BrF2N3O2
Molecular Weight348.15 g/mol
Exact Mass347.01
IUPAC Name2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole
SMILESCCCCn1c(C(F)(F)Br)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12BrF2N3O2/c1-2-3-6-17-10-5-4-8(18(19)20)7-9(10)16-11(17)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyHZGNGTUXNUAVTC-UHFFFAOYSA-N
XLogP4.19
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
CID 67283381
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
1-[3-(4-nitrophenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 55876053
1-butyl-6-nitroindazole
CID 155169975
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
CID 29349929
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate
CID 87960756
1-butyl-2-(4-nitrophenyl)indole
CID 12654268

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole?
The IUPAC name of 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole (CID 101470321) is 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole?
The canonical SMILES for 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole is CCCCn1c(C(F)(F)Br)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole?
The InChIKey is HZGNGTUXNUAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2/c1-2-3-6-17-10-5-4-8(18(19)20)7-9(10)16-11(17)12(13,14)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole?
2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole has a molecular weight of 348.15 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole is sourced from PubChem (CID 101470321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).