cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate

C16H16F2N2O2 — CID 56563718

IUPACcyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate
SMILESO=C(OCC1CC=CCC1)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C16H16F2N2O2/c17-14(18)15-19-12-7-6-11(8-13(12)20-15)16(21)22-9-10-4-2-1-3-5-10/h1-2,6-8,10,14H,3-5,9H2,(H,19,20)
InChIKeyZVRNLDFLMQNPSY-UHFFFAOYSA-N
MW306.31 g/mol
LogP4.01
Rot. Bonds4

About cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate

cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate (PubChem CID 56563718) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate
PubChem CID56563718
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Namecyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate
SMILESO=C(OCC1CC=CCC1)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C16H16F2N2O2/c17-14(18)15-19-12-7-6-11(8-13(12)20-15)16(21)22-9-10-4-2-1-3-5-10/h1-2,6-8,10,14H,3-5,9H2,(H,19,20)
InChIKeyZVRNLDFLMQNPSY-UHFFFAOYSA-N
XLogP4.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate (CID 56563718) is cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate is O=C(OCC1CC=CCC1)c1ccc2nc(C(F)F)[nH]c2c1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is ZVRNLDFLMQNPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c17-14(18)15-19-12-7-6-11(8-13(12)20-15)16(21)22-9-10-4-2-1-3-5-10/h1-2,6-8,10,14H,3-5,9H2,(H,19,20).
What are the key properties of cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate?
cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 2-(difluoromethyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 56563718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).