2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole

C20H17Br4F2N5O2 — CID 159712483

IUPAC2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(Br)nc2c([N+](=O)[O-])c(Br)c(F)cc21.CC(C)n1c(Br)nc2cc(Br)c(F)cc21
InChIInChI=1S/C10H8Br2FN3O2.C10H9Br2FN2/c1-4(2)15-6-3-5(13)7(11)9(16(17)18)8(6)14-10(15)12;1-5(2)15-9-4-7(13)6(11)3-8(9)14-10(15)12/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyMZAAXDRAZUZAGQ-UHFFFAOYSA-N
MW717.00 g/mol
LogP8.47
Rot. Bonds3

About 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole

2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole (PubChem CID 159712483) has the molecular formula C20H17Br4F2N5O2 and a molecular weight of 717.00 g/mol. Its IUPAC name is 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole
PubChem CID159712483
Molecular FormulaC20H17Br4F2N5O2
Molecular Weight717.00 g/mol
Exact Mass712.81
IUPAC Name2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(Br)nc2c([N+](=O)[O-])c(Br)c(F)cc21.CC(C)n1c(Br)nc2cc(Br)c(F)cc21
InChIInChI=1S/C10H8Br2FN3O2.C10H9Br2FN2/c1-4(2)15-6-3-5(13)7(11)9(16(17)18)8(6)14-10(15)12;1-5(2)15-9-4-7(13)6(11)3-8(9)14-10(15)12/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyMZAAXDRAZUZAGQ-UHFFFAOYSA-N
XLogP8.47
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.00
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 118524570
5-bromo-6-fluoro-1-(5-methylhexan-2-yl)benzimidazol-2-amine
CID 66086898
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
CID 129174661
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 152946581
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole?
The IUPAC name of 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole (CID 159712483) is 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole is CC(C)n1c(Br)nc2c([N+](=O)[O-])c(Br)c(F)cc21.CC(C)n1c(Br)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole?
The InChIKey is MZAAXDRAZUZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2FN3O2.C10H9Br2FN2/c1-4(2)15-6-3-5(13)7(11)9(16(17)18)8(6)14-10(15)12;1-5(2)15-9-4-7(13)6(11)3-8(9)14-10(15)12/h3-4H,1-2H3;3-5H,1-2H3.
What are the key properties of 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole?
2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole has a molecular weight of 717.00 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 159712483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).