propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate

C14H10F7N3O4 — CID 22908755

IUPACpropan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCC(C)OC(=O)n1c(C(F)(F)C(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C14H10F7N3O4/c1-5(2)28-12(25)23-7-3-6(14(19,20)21)4-8(24(26)27)9(7)22-11(23)13(17,18)10(15)16/h3-5,10H,1-2H3
InChIKeyKZBLZIAMMOTEIG-UHFFFAOYSA-N
MW417.24 g/mol
LogP4.71
Rot. Bonds4

About propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate

propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate (PubChem CID 22908755) has the molecular formula C14H10F7N3O4 and a molecular weight of 417.24 g/mol. Its IUPAC name is propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
PubChem CID22908755
Molecular FormulaC14H10F7N3O4
Molecular Weight417.24 g/mol
Exact Mass417.06
IUPAC Namepropan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCC(C)OC(=O)n1c(C(F)(F)C(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C14H10F7N3O4/c1-5(2)28-12(25)23-7-3-6(14(19,20)21)4-8(24(26)27)9(7)22-11(23)13(17,18)10(15)16/h3-5,10H,1-2H3
InChIKeyKZBLZIAMMOTEIG-UHFFFAOYSA-N
XLogP4.71
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 54.71
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate?
The IUPAC name of propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate (CID 22908755) is propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate?
The canonical SMILES for propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate is CC(C)OC(=O)n1c(C(F)(F)C(F)F)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21.
What is the InChIKey of propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate?
The InChIKey is KZBLZIAMMOTEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F7N3O4/c1-5(2)28-12(25)23-7-3-6(14(19,20)21)4-8(24(26)27)9(7)22-11(23)13(17,18)10(15)16/h3-5,10H,1-2H3.
What are the key properties of propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate?
propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate has a molecular weight of 417.24 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 22908755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).