4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol

C15H19F2N3O2 — CID 126807599

IUPAC4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol
SMILESCC(=NOCCC(C)(C)O)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C15H19F2N3O2/c1-10(19-22-9-8-15(2,3)21)13-18-11-6-4-5-7-12(11)20(13)14(16)17/h4-7,14,21H,8-9H2,1-3H3
InChIKeyIYCBLFVRHAMIHS-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.33
Rot. Bonds6

About 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol

4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol (PubChem CID 126807599) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol
PubChem CID126807599
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol
SMILESCC(=NOCCC(C)(C)O)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C15H19F2N3O2/c1-10(19-22-9-8-15(2,3)21)13-18-11-6-4-5-7-12(11)20(13)14(16)17/h4-7,14,21H,8-9H2,1-3H3
InChIKeyIYCBLFVRHAMIHS-UHFFFAOYSA-N
XLogP3.33
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol?
The IUPAC name of 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol (CID 126807599) is 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol.
What is the SMILES notation for 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol?
The canonical SMILES for 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol is CC(=NOCCC(C)(C)O)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol?
The InChIKey is IYCBLFVRHAMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c1-10(19-22-9-8-15(2,3)21)13-18-11-6-4-5-7-12(11)20(13)14(16)17/h4-7,14,21H,8-9H2,1-3H3.
What are the key properties of 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol?
4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol has a molecular weight of 311.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 126807599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).