4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole

C11H9F3N4O5 — CID 21489353

IUPAC4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C11H9F3N4O5/c1-4(2)23-9-6(18(21)22)3-5(17(19)20)7-8(9)16-10(15-7)11(12,13)14/h3-4H,1-2H3,(H,15,16)
InChIKeyRXVVHRMPTULXRT-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.19
Rot. Bonds4

About 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole

4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 21489353) has the molecular formula C11H9F3N4O5 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID21489353
Molecular FormulaC11H9F3N4O5
Molecular Weight334.21 g/mol
Exact Mass334.05
IUPAC Name4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C11H9F3N4O5/c1-4(2)23-9-6(18(21)22)3-5(17(19)20)7-8(9)16-10(15-7)11(12,13)14/h3-4H,1-2H3,(H,15,16)
InChIKeyRXVVHRMPTULXRT-UHFFFAOYSA-N
XLogP3.19
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
CID 71400974
4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole
CID 159332947
4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole
CID 135677576
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
2-(difluoromethyl)-3-methoxy-4-nitro-6-(trifluoromethyl)pyridine
CID 118842821
4-fluoro-2-nitro-5-propan-2-yloxyaniline
CID 125493038
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
5-methyl-3-nitro-2-propan-2-yloxypyridine
CID 124704568
[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol
CID 121232279
5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
CID 139291505
6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776980
3-nitro-6-propan-2-yloxypyridin-2-amine
CID 14551122

Frequently Asked Questions

What is the IUPAC name of 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole (CID 21489353) is 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole is CC(C)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12.
What is the InChIKey of 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is RXVVHRMPTULXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O5/c1-4(2)23-9-6(18(21)22)3-5(17(19)20)7-8(9)16-10(15-7)11(12,13)14/h3-4H,1-2H3,(H,15,16).
What are the key properties of 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole?
4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 334.21 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-7-propan-2-yloxy-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 21489353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).